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

• ChemBase编号: 818101
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: n1(c(c(C(=O)NC(CO)(C)C)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: OCC(NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)(C)C
• InChI: InChI=1S/C24H27N5O2/c1-24(2,14-30)28-22(31)19-13-26-29(21(19)16-10-11-16)23-25-12-17-8-5-7-15-6-3-4-9-18(15)20(17)27-23/h3-4,6,9,12-13,16,30H,5,7-8,10-11,14H2,1-2H3,(H,28,31)
• InChIKey: FLLNKVHYYBLBJO-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-(1-hydroxy-2-methylpropan-2-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-(1-hydroxy-2-methylpropan-2-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-hydroxy-1,1-dimethylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.653202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.559791
• LogD (pH = 7.4): 3.5597975
• Log P: 3.559798
• 摩尔折射率: 120.3429 cm^3
• 极化性: 46.082527 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: 2.9
• LOG S: -6.21
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5