N,2-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 456836
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1n(C)nc2c1CCCC2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-23(14-16-12-13-25(15-16)17-8-4-3-5-9-17)21(26)20-18-10-6-7-11-19(18)22-24(20)2/h3-5,8-9,16H,6-7,10-15H2,1-2H3
• InChIKey: ISXPHNUACLCHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,2-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7691958
• LogD (pH = 7.4): 2.9185064
• Log P: 2.9207847
• 摩尔折射率: 116.8369 cm^3
• 极化性: 39.27119 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4