1-[(2-chloro-4-fluorophenyl)methyl]-N-{[4-(morpholin-4-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 503020
• 分子式: C21H21ClFN5O2
• 平均质量: 429.8751432
• 单一同位素质量: 429.13678084
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C21H21ClFN5O2/c22-19-11-17(23)4-3-16(19)13-28-14-20(25-26-28)21(29)24-12-15-1-5-18(6-2-15)27-7-9-30-10-8-27/h1-6,11,14H,7-10,12-13H2,(H,24,29)
• InChIKey: MWALIEKNFCYUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-{[4-(morpholin-4-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-{[4-(morpholin-4-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[4-(4-morpholinyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.753068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.565607
• LogD (pH = 7.4): 3.5656157
• Log P: 3.565633
• 摩尔折射率: 124.671 cm^3
• 极化性: 41.982162 Å^3
• 极化表面积: 72.28 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: 3.13
• LOG S: -5.6
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6