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

• ChemBase编号: 358958
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-17-10-13-26(14-11-17)19-8-9-21-20(16-19)22(23(28)24-2)25-27(21)15-12-18-6-4-3-5-7-18/h3-7,17,19H,8-16H2,1-2H3,(H,24,28)
• InChIKey: ITXVRBJAPABYGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43081856
• LogD (pH = 7.4): 2.0871475
• Log P: 3.550168
• 摩尔折射率: 125.5327 cm^3
• 极化性: 43.268387 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5