1-(piperidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclohexane-1-carboxamide

• ChemBase编号: 608029
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)C1(N2CCCCC2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C24H33N5O/c30-23(24(13-4-1-5-14-24)28-16-7-2-8-17-28)27-20-10-9-11-21-19(20)18-26-29(21)22-12-3-6-15-25-22/h3,6,12,15,18,20H,1-2,4-5,7-11,13-14,16-17H2,(H,27,30)
• InChIKey: JKVXLAWMRNYIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-(piperidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide
• 别名: 1-(1-piperidinyl)-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.730999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8527438
• LogD (pH = 7.4): 2.5472903
• Log P: 3.9026334
• 摩尔折射率: 119.3318 cm^3
• 极化性: 45.769165 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4