1-cyclohexyl-1-(pyridin-3-ylmethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 480297
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCC1)Nc1ccc(n2nnnc2)cc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H23N7O/c28-20(23-17-8-10-19(11-9-17)27-15-22-24-25-27)26(18-6-2-1-3-7-18)14-16-5-4-12-21-13-16/h4-5,8-13,15,18H,1-3,6-7,14H2,(H,23,28)
• InChIKey: CVJDLYOVDNVDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-1-(pyridin-3-ylmethyl)-3-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 1-cyclohexyl-1-(pyridin-3-ylmethyl)-3-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.316314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5960398
• LogD (pH = 7.4): 2.6672494
• Log P: 2.6682584
• 摩尔折射率: 109.7959 cm^3
• 极化性: 40.685802 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.5
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5