1-[(4-chlorophenyl)methyl]-N-[3-(morpholin-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 387327
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C17H22ClN5O2/c18-15-4-2-14(3-5-15)12-23-13-16(20-21-23)17(24)19-6-1-7-22-8-10-25-11-9-22/h2-5,13H,1,6-12H2,(H,19,24)
• InChIKey: PFXLQUCODCCYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[3-(morpholin-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[3-(morpholin-4-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[3-(4-morpholinyl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29066
• LogD (pH = 7.4): 1.5582973
• Log P: 1.6690183
• 摩尔折射率: 108.2979 cm^3
• 极化性: 36.752247 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.23
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7