5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 688523
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C28H34N6O2/c1-28(2,33-12-14-36-15-13-33)18-30-26(35)23-17-31-34(25(23)20-10-11-20)27-29-16-21-8-5-7-19-6-3-4-9-22(19)24(21)32-27/h3-4,6,9,16-17,20H,5,7-8,10-15,18H2,1-2H3,(H,30,35)
• InChIKey: LUTCJNPYLFNJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.46667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0574303
• LogD (pH = 7.4): 4.00414
• Log P: 4.050044
• 摩尔折射率: 141.1442 cm^3
• 极化性: 54.321842 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.84
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6