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

• ChemBase编号: 779842
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C27H31N5O2/c1-27(2)14-20(12-13-34-27)30-25(33)22-16-29-32(24(22)18-10-11-18)26-28-15-19-8-5-7-17-6-3-4-9-21(17)23(19)31-26/h3-4,6,9,15-16,18,20H,5,7-8,10-14H2,1-2H3,(H,30,33)
• InChIKey: JQNQVQHJMSKBBP-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-(2,2-dimethyloxan-4-yl)-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-(2,2-dimethyloxan-4-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.596052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.211079
• LogD (pH = 7.4): 4.211086
• Log P: 4.211086
• 摩尔折射率: 132.5261 cm^3
• 极化性: 50.952824 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.43
• LOG S: -7.62
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4