5-chloro-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 848718
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: [nH]1c(NC(=O)N2Cc3c(CC2)c(Cl)ccc3)nnc1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nnc([nH]1)NC(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C19H18ClN5O/c1-12-4-2-5-13(10-12)17-21-18(24-23-17)22-19(26)25-9-8-15-14(11-25)6-3-7-16(15)20/h2-7,10H,8-9,11H2,1H3,(H2,21,22,23,24,26)
• InChIKey: KWXKXMCUBGFKCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 5-chloro-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 5-chloro-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 7.795303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.834695
• LogD (pH = 7.4): 3.7103112
• Log P: 3.836689
• 摩尔折射率: 114.9052 cm^3
• 极化性: 38.729588 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.09
• LOG S: -5.38
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2