3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea

• ChemBase编号: 437333
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-21-16(15(11-18-21)12-5-3-2-4-6-12)20-17(23)19-13-7-9-14(22)10-8-13/h2-6,11,13-14,22H,7-10H2,1H3,(H2,19,20,23)/t13-,14-
• InChIKey: DZXXMMUYXCQWGQ-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• IUPAC传统名: 3-(2-methyl-4-phenylpyrazol-3-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• 别名: N-(trans-4-hydroxycyclohexyl)-N'-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.160626
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6779841
• LogD (pH = 7.4): 1.678014
• Log P: 1.6780151
• 摩尔折射率: 100.471 cm^3
• 极化性: 34.961533 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.23
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3