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

• ChemBase编号: 757264
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN5O/c1-2-22-9-3-4-15(22)10-19-17(24)16-12-23(21-20-16)11-13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3,(H,19,24)
• InChIKey: UEPDYYQVKYRJNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.702889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14320335
• LogD (pH = 7.4): 1.621598
• Log P: 2.6499314
• 摩尔折射率: 106.3178 cm^3
• 极化性: 36.030617 Å^3
• 极化表面积: 63.05 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: 2.77
• LOG S: -3.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5