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

• ChemBase编号: 520256
• 分子式: C22H24ClN5O
• 平均质量: 409.91186
• 单一同位素质量: 409.16693809
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H24ClN5O/c23-20-9-5-4-8-19(20)15-28-16-21(25-26-28)22(29)24-11-13-27-12-10-18(14-27)17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H,24,29)
• InChIKey: BQKVTGBNOAJJNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1021246
• LogD (pH = 7.4): 2.8762171
• Log P: 3.7321334
• 摩尔折射率: 126.4656 cm^3
• 极化性: 43.68997 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: 3.81
• LOG S: -5.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7