1-cyclohexyl-3-(1-methyl-1H-1,3-benzodiazol-6-yl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 659578
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)Nc1cc2n(cnc2cc1)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)Nc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C21H25N5O/c1-25-15-23-19-11-10-16(13-20(19)25)24-21(27)26(18-8-3-2-4-9-18)14-17-7-5-6-12-22-17/h5-7,10-13,15,18H,2-4,8-9,14H2,1H3,(H,24,27)
• InChIKey: IYIUBJPBJMCPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(1-methyl-1H-1,3-benzodiazol-6-yl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 1-cyclohexyl-3-(3-methyl-1,3-benzodiazol-5-yl)-1-(pyridin-2-ylmethyl)urea
• 别名: N-cyclohexyl-N'-(1-methyl-1H-benzimidazol-6-yl)-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.899064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.878707
• LogD (pH = 7.4): 3.2149568
• Log P: 3.2222402
• 摩尔折射率: 106.146 cm^3
• 极化性: 41.441845 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.7
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4