N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 645102
• 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(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H22N4O/c1-23-12-15-8-4-3-7-14(15)11-16(23)13-24(2)20(25)19-17-9-5-6-10-18(17)21-22-19/h3-10,16H,11-13H2,1-2H3,(H,21,22)
• InChIKey: WJXMEHCLBJRXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.202775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6587359
• LogD (pH = 7.4): 2.3582258
• Log P: 2.8229237
• 摩尔折射率: 100.1844 cm^3
• 极化性: 38.950073 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3