N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 743915
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(CN(C(=O)c2cc(n3nccc3)ccc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H24N4O/c1-24-15-19-8-4-3-7-17(19)13-21(24)16-25(2)22(27)18-9-5-10-20(14-18)26-12-6-11-23-26/h3-12,14,21H,13,15-16H2,1-2H3
• InChIKey: XZWNKIAXBDJODE-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]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(pyrazol-1-yl)benzamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.001427
• LogD (pH = 7.4): 2.711768
• Log P: 3.19983
• 摩尔折射率: 108.903 cm^3
• 极化性: 41.69726 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4