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-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 371042
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: n1(c(c(C(=O)NC2CCN(CC2)C)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CN1CCC(CC1)NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C26H30N6O/c1-31-13-11-20(12-14-31)29-25(33)22-16-28-32(24(22)18-9-10-18)26-27-15-19-7-4-6-17-5-2-3-8-21(17)23(19)30-26/h2-3,5,8,15-16,18,20H,4,6-7,9-14H2,1H3,(H,29,33)
• InChIKey: ROUIYOZGDDGQAI-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-methylpiperidin-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-(1-methylpiperidin-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-(1-methyl-4-piperidinyl)-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.93
• LOG S: -6.03
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 130.4447 cm^3
• 极化性: 49.95147 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.597387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69960874
• LogD (pH = 7.4): 2.4498966
• Log P: 3.5795543