N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 819767
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1cccc2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-23(20(25)19-17-9-5-6-10-18(17)21-22-19)13-15-11-12-24(14-15)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,21,22)
• InChIKey: ABWXSJPAPHNZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.20278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8041437
• LogD (pH = 7.4): 2.9527216
• Log P: 2.9556656
• 摩尔折射率: 100.6407 cm^3
• 极化性: 38.559578 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.65
• LOG S: -3.05
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4