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

• ChemBase编号: 486335
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c27-21(20-16-26(24-23-20)19-9-5-2-6-10-19)22-12-14-25-13-11-18(15-25)17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2,(H,22,27)
• InChIKey: WWQIPEWBOFWRHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57247066
• LogD (pH = 7.4): 2.3465657
• Log P: 3.202886
• 摩尔折射率: 118.0624 cm^3
• 极化性: 40.705845 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: 3.36
• LOG S: -5.22
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6