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-hydroxypropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 472932
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: n1(c(c(cn1)C(=O)NCC(O)C)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CC(CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)O
• InChI: InChI=1S/C23H25N5O2/c1-14(29)11-24-22(30)19-13-26-28(21(19)16-9-10-16)23-25-12-17-7-4-6-15-5-2-3-8-18(15)20(17)27-23/h2-3,5,8,12-14,16,29H,4,6-7,9-11H2,1H3,(H,24,30)
• InChIKey: QERUBYRNFXVIMP-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-hydroxypropyl)-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-hydroxypropyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2-hydroxypropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.449966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2792144
• LogD (pH = 7.4): 3.2792208
• Log P: 3.2792213
• 摩尔折射率: 115.7047 cm^3
• 极化性: 44.240654 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.5
• LOG S: -6.21
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5