N-methyl-2-(pyrrolidin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase编号: 839483
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1c(C2CNCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1C1CNCC1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H26N4O/c1-24(13-19-17-8-4-5-9-18(17)22-23-19)20(25)16-7-3-2-6-15(16)14-10-11-21-12-14/h2-3,6-7,14,21H,4-5,8-13H2,1H3,(H,22,23)
• InChIKey: CNDSFEYQXWDWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyrrolidin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-2-(pyrrolidin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• 别名: N-methyl-2-(3-pyrrolidinyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.421103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8986164
• LogD (pH = 7.4): -0.5338476
• Log P: 2.3361652
• 摩尔折射率: 100.9643 cm^3
• 极化性: 37.806667 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.91
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4