N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]-N-(cyclobutylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 614930
• 分子式: C22H22ClFN4O
• 平均质量: 412.8876832
• 单一同位素质量: 412.14661724
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C22H22ClFN4O/c23-20-11-19(24)10-9-18(20)14-28-15-21(25-26-28)22(29)27(13-17-7-4-8-17)12-16-5-2-1-3-6-16/h1-3,5-6,9-11,15,17H,4,7-8,12-14H2
• InChIKey: MMBPTTDAQHBEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]-N-(cyclobutylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]-N-(cyclobutylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-1-(2-chloro-4-fluorobenzyl)-N-(cyclobutylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1249113
• LogD (pH = 7.4): 5.124912
• Log P: 5.124912
• 摩尔折射率: 122.6076 cm^3
• 极化性: 41.929806 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7