2-(3-cyclopropyl-1H-1,2,4-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 787124
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(nc(n[nH]1)C1CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(n1)C1CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H16N4O/c20-15(14-16-13(17-18-14)11-5-6-11)19-8-7-10-3-1-2-4-12(10)9-19/h1-4,11H,5-9H2,(H,16,17,18)
• InChIKey: CQFGWVDJLGERHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-1H-1,2,4-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(5-cyclopropyl-2H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 6.95923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.251324
• LogD (pH = 7.4): 1.7230958
• Log P: 2.2657294
• 摩尔折射率: 77.2143 cm^3
• 极化性: 28.21018 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.55
• LOG S: -1.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2