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

• ChemBase编号: 375069
• 分子式: C17H15ClFN5O
• 平均质量: 359.7853032
• 单一同位素质量: 359.09491603
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C17H15ClFN5O/c1-23(9-12-3-2-6-20-8-12)17(25)16-11-24(22-21-16)10-13-4-5-14(19)7-15(13)18/h2-8,11H,9-10H2,1H3
• InChIKey: ZPBXVHIPGQJIHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6098192
• LogD (pH = 7.4): 2.6810837
• Log P: 2.6820931
• 摩尔折射率: 103.9077 cm^3
• 极化性: 34.45864 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.46
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5