4-chloro-N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 532704
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)n(ncc1Cl)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C17H21ClN4O/c1-20-10-13-7-5-4-6-12(13)8-14(20)11-21(2)17(23)16-15(18)9-19-22(16)3/h4-7,9,14H,8,10-11H2,1-3H3
• InChIKey: NSAZMECTYFYRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N,2-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 4-chloro-N,1-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.036317684
• LogD (pH = 7.4): 1.6892098
• Log P: 2.0659173
• 摩尔折射率: 104.127 cm^3
• 极化性: 35.09431 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.54
• LOG S: -2.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3