N-{2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase编号: 392245
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)CCn2ncnc2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1)CCn1cncn1
• InChI: InChI=1S/C20H20N6O2/c27-19(7-10-26-14-21-13-23-26)25-9-6-15-4-5-17(11-16(15)12-25)24-20(28)18-3-1-2-8-22-18/h1-5,8,11,13-14H,6-7,9-10,12H2,(H,24,28)
• InChIKey: OYDKIOQAAVOCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• 别名: N-{2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.094169
• LogD (pH = 7.4): 1.0944108
• Log P: 1.0944161
• 摩尔折射率: 117.4619 cm^3
• 极化性: 39.1065 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.9
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5