3-[5-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]benzoic acid

• ChemBase编号: 518273
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1(c(n[nH]c1=O)CN1Cc2c(CC1)cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1c(n[nH]c1=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4O3/c24-18(25)14-6-3-7-16(10-14)23-17(20-21-19(23)26)12-22-9-8-13-4-1-2-5-15(13)11-22/h1-7,10H,8-9,11-12H2,(H,21,26)(H,24,25)
• InChIKey: JJGYJMCIPZMBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]benzoic acid
• IUPAC传统名: 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoic acid
• 别名: 3-[3-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.706176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43089437
• LogD (pH = 7.4): -0.5476473
• Log P: 0.4759412
• 摩尔折射率: 96.4473 cm^3
• 极化性: 36.354027 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.45
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4