N-cyclohexyl-1-phenyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 661707
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c27-21(20-16-26(24-23-20)19-9-5-2-6-10-19)25(18-7-3-1-4-8-18)15-17-11-13-22-14-12-17/h2,5-6,9-14,16,18H,1,3-4,7-8,15H2
• InChIKey: UIACQRDLXAAUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-phenyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1-phenyl-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclohexyl-1-phenyl-N-(pyridin-4-ylmethyl)-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): 3.558505
• LogD (pH = 7.4): 3.666483
• Log P: 3.6681025
• 摩尔折射率: 104.7464 cm^3
• 极化性: 40.224083 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.55
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5