1-cyclohexyl-3-[4-(1H-pyrazol-5-yl)phenyl]-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 753188
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C22H25N5O/c28-22(25-19-10-8-18(9-11-19)21-12-14-24-26-21)27(20-6-2-1-3-7-20)16-17-5-4-13-23-15-17/h4-5,8-15,20H,1-3,6-7,16H2,(H,24,26)(H,25,28)
• InChIKey: XBOJDILYXXNVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[4-(1H-pyrazol-5-yl)phenyl]-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-cyclohexyl-3-[4-(2H-pyrazol-3-yl)phenyl]-1-(pyridin-3-ylmethyl)urea
• 别名: N-cyclohexyl-N'-[4-(1H-pyrazol-5-yl)phenyl]-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.062234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4298584
• LogD (pH = 7.4): 3.5012243
• Log P: 3.5022445
• 摩尔折射率: 111.5621 cm^3
• 极化性: 43.118862 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -3.72
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5