N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 475711
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c2ncc(C(=O)N(CC3N(Cc4c(C3)cccc4)C)C)cc2)cnnc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc(nc1)n1cnnc1)C
• InChI: InChI=1S/C20H22N6O/c1-24-11-17-6-4-3-5-15(17)9-18(24)12-25(2)20(27)16-7-8-19(21-10-16)26-13-22-23-14-26/h3-8,10,13-14,18H,9,11-12H2,1-2H3
• InChIKey: BWBUWRVBVOUHTN-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]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82239795
• LogD (pH = 7.4): 0.86232513
• Log P: 1.2935094
• 摩尔折射率: 116.8625 cm^3
• 极化性: 39.2371 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.38
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4