2-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 482121
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H17ClN4O/c20-17-7-5-14(6-8-17)11-24-13-18(21-22-24)19(25)23-10-9-15-3-1-2-4-16(15)12-23/h1-8,13H,9-12H2
• InChIKey: NVPZKQPQBDHPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.796952
• LogD (pH = 7.4): 3.7969522
• Log P: 3.7969522
• 摩尔折射率: 109.1578 cm^3
• 极化性: 36.710953 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3