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

• ChemBase编号: 335632
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c2cc(C(=O)N(CC3N(Cc4c(C3)cccc4)C)C)ccc2)cnnc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C21H23N5O/c1-24-12-18-7-4-3-6-16(18)10-20(24)13-25(2)21(27)17-8-5-9-19(11-17)26-14-22-23-15-26/h3-9,11,14-15,20H,10,12-13H2,1-2H3
• InChIKey: UMPFEKDQKOURHR-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-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28930283
• LogD (pH = 7.4): 1.4232544
• Log P: 1.9167243
• 摩尔折射率: 118.7059 cm^3
• 极化性: 40.808342 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.06
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4