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

• ChemBase编号: 782565
• 分子式: C23H26ClN5O
• 平均质量: 423.93844
• 单一同位素质量: 423.18258816
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C23H26ClN5O/c1-17-4-2-3-5-21(17)19-10-12-28(15-19)13-11-25-23(30)22-16-29(27-26-22)14-18-6-8-20(24)9-7-18/h2-9,16,19H,10-15H2,1H3,(H,25,30)
• InChIKey: QGPYDPUQHYABSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5458351
• LogD (pH = 7.4): 3.318534
• Log P: 4.245555
• 摩尔折射率: 131.5068 cm^3
• 极化性: 45.44735 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.96
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7