3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase编号: 649597
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(24-20-11-12-23-26(20)18-8-2-1-3-9-18)22-16-17-7-6-10-19(15-17)25-13-4-5-14-25/h6-7,10-12,15,18H,1-5,8-9,13-14,16H2,(H2,22,24,27)
• InChIKey: XKDXFKJWDVCXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(2-cyclohexylpyrazol-3-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• 别名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-N'-(3-pyrrolidin-1-ylbenzyl)urea

理论计算性质

JChem

• Acid pKa: 13.294656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5623994
• LogD (pH = 7.4): 3.654512
• Log P: 3.6558228
• 摩尔折射率: 120.2475 cm^3
• 极化性: 40.760735 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 3.76
• LOG S: -5.09
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5