5-(4-carbamoylpiperidin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 761290
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c12c(nn(c1CCC(C2)N1CCC(C(=O)N)CC1)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c1-25-23(30)21-19-15-18(27-12-10-17(11-13-27)22(24)29)7-8-20(19)28(26-21)14-9-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3,(H2,24,29)(H,25,30)
• InChIKey: FUIRQKWWMQRMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-carbamoylpiperidin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-carbamoylpiperidin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[4-(aminocarbonyl)-1-piperidinyl]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.179045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2282093
• LogD (pH = 7.4): 0.5158429
• Log P: 1.6789508
• 摩尔折射率: 129.0462 cm^3
• 极化性: 44.480015 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -3.69
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6