3-(4-methylphenyl)-N-{2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase编号: 561054
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(=O)CCCn2ncnc2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)CCCn1cncn1)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H29N5O2/c1-19-4-6-20(7-5-19)8-11-24(31)28-23-10-9-21-12-14-29(16-22(21)15-23)25(32)3-2-13-30-18-26-17-27-30/h4-7,9-10,15,17-18H,2-3,8,11-14,16H2,1H3,(H,28,31)
• InChIKey: IEQRCCWQPYKRHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1528096
• LogD (pH = 7.4): 3.1530516
• Log P: 3.153055
• 摩尔折射率: 138.4394 cm^3
• 极化性: 47.291073 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.1
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8