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

• ChemBase编号: 745807
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c2nc(C(=O)NC(CN3Cc4c(CC3)cccc4)C)ccc2)cnnc1
• Canonical SMILES: CC(NC(=O)c1cccc(n1)n1cnnc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6O/c1-15(11-25-10-9-16-5-2-3-6-17(16)12-25)23-20(27)18-7-4-8-19(24-18)26-13-21-22-14-26/h2-8,13-15H,9-12H2,1H3,(H,23,27)
• InChIKey: YKFVSRREEIYMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.62
• 极化表面积: 75.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.0666485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4272183
• LogD (pH = 7.4): 1.2944186
• Log P: 1.8124917
• 摩尔折射率: 116.3424 cm^3
• 极化性: 39.166893 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5