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

• ChemBase编号: 790559
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12c(nn(c1CCC(C2)N1CCCC1)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-22-21(26)20-18-15-17(24-12-5-6-13-24)9-10-19(18)25(23-20)14-11-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,22,26)
• InChIKey: QRAOROMHNNJGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-methyl-1-(2-phenylethyl)-5-(1-pyrrolidinyl)-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): -0.26284406
• LogD (pH = 7.4): 1.4157085
• Log P: 2.8185802
• 摩尔折射率: 116.3831 cm^3
• 极化性: 39.58285 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: 2.92
• LOG S: -4.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5