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

• ChemBase编号: 368539
• 分子式: C21H22ClFN6O2
• 平均质量: 444.8897832
• 单一同位素质量: 444.14767987
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C21H22ClFN6O2/c22-18-11-17(23)2-1-16(18)13-29-14-19(26-27-29)21(30)25-12-20(15-3-5-24-6-4-15)28-7-9-31-10-8-28/h1-6,11,14,20H,7-10,12-13H2,(H,25,30)
• InChIKey: RKDOKHJWKVAQGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.698093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0683753
• LogD (pH = 7.4): 2.3140872
• Log P: 2.3183284
• 摩尔折射率: 125.7748 cm^3
• 极化性: 43.32386 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.2
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7