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

• ChemBase编号: 854597
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c2cc(C(=O)NC(CN3Cc4c(CC3)cccc4)C)ccn2)cnnc1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)n1cnnc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6O/c1-15(11-25-9-7-16-4-2-3-5-18(16)12-25)24-20(27)17-6-8-21-19(10-17)26-13-22-23-14-26/h2-6,8,10,13-15H,7,9,11-12H2,1H3,(H,24,27)
• InChIKey: RGHGAWLEBYINLU-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]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.632421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86950445
• LogD (pH = 7.4): 0.86588883
• Log P: 1.4266412
• 摩尔折射率: 116.7144 cm^3
• 极化性: 39.161804 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5