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

• ChemBase编号: 829955
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(Nc1ccc(c2[nH]ncc2)cc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C16H20N4O2/c21-14-7-5-13(6-8-14)19-16(22)18-12-3-1-11(2-4-12)15-9-10-17-20-15/h1-4,9-10,13-14,21H,5-8H2,(H,17,20)(H2,18,19,22)/t13-,14-
• InChIKey: XYNKFUPHIHSKLP-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.074008
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.3848816
• LogD (pH = 7.4): 1.3850381
• Log P: 1.3850492
• 摩尔折射率: 85.8792 cm^3
• 极化性: 33.185085 Å^3
• 极化表面积: 90.04 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: 4
• Log P: 1.77
• LOG S: -2.9
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3