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

• ChemBase编号: 359578
• 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)NCCc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C17H15ClFN5O/c18-15-8-14(19)4-3-13(15)10-24-11-16(22-23-24)17(25)21-7-5-12-2-1-6-20-9-12/h1-4,6,8-9,11H,5,7,10H2,(H,21,25)
• InChIKey: PIANWDDJWXQLJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6561866
• LogD (pH = 7.4): 2.7457542
• Log P: 2.7470784
• 摩尔折射率: 103.766 cm^3
• 极化性: 34.460587 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.97
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6