N-cyclohexyl-N-(pyridin-4-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 725870
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N(Cc1ccncc1)C1CCCCC1)c1ccc(n2cnnc2)cc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C21H23N5O/c27-21(18-6-8-19(9-7-18)25-15-23-24-16-25)26(20-4-2-1-3-5-20)14-17-10-12-22-13-11-17/h6-13,15-16,20H,1-5,14H2
• InChIKey: UAPIUNQFYXXNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2702887
• LogD (pH = 7.4): 2.378401
• Log P: 2.3800223
• 摩尔折射率: 116.5643 cm^3
• 极化性: 40.219547 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: 1.89
• LOG S: -2.15
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5