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

• ChemBase编号: 654249
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)c(n2ncnc2)cccc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccccc1n1ncnc1)C
• InChI: InChI=1S/C21H23N5O/c1-24-12-17-8-4-3-7-16(17)11-18(24)13-25(2)21(27)19-9-5-6-10-20(19)26-15-22-14-23-26/h3-10,14-15,18H,11-13H2,1-2H3
• InChIKey: GETVEVUCWBOJBV-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]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21434394
• LogD (pH = 7.4): 1.9502372
• Log P: 2.5133104
• 摩尔折射率: 108.0771 cm^3
• 极化性: 40.80168 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