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

• ChemBase编号: 754327
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1ccc(cc1)Cl)CCN1CCCC1
• InChI: InChI=1S/C18H24ClN5O/c1-2-23(12-11-22-9-3-4-10-22)18(25)17-14-24(21-20-17)13-15-5-7-16(19)8-6-15/h5-8,14H,2-4,9-13H2,1H3
• InChIKey: AKMYYEVPQJQWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-ethyl-N-[2-(1-pyrrolidinyl)ethyl]-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): 0.08854629
• LogD (pH = 7.4): 1.8598242
• Log P: 2.8138406
• 摩尔折射率: 111.5443 cm^3
• 极化性: 37.86648 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7