1-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 622044
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N6O/c1-13-18(12-26(2)25-13)24-20(27)21-11-14-7-9-15(10-8-14)19-22-16-5-3-4-6-17(16)23-19/h3-6,12,14-15H,7-11H2,1-2H3,(H,22,23)(H2,21,24,27)
• InChIKey: SLGZMGNYWFNLSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-3-(1,3-dimethylpyrazol-4-yl)urea
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-N'-(1,3-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.276942
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0128176
• LogD (pH = 7.4): 2.585787
• Log P: 2.603259
• 摩尔折射率: 116.7397 cm^3
• 极化性: 40.824734 Å^3
• 极化表面积: 87.63 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: 3
• Log P: 2.8
• LOG S: -4.26
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4