3-{1-[1-(3-cyclopentylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase编号: 466383
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCC1CCCC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCCC1CCCC1)Nc1ccccc1C
• InChI: InChI=1S/C24H35N5O/c1-19-7-2-5-11-22(19)26-24(30)27-23-12-15-25-29(23)21-13-17-28(18-14-21)16-6-10-20-8-3-4-9-20/h2,5,7,11-12,15,20-21H,3-4,6,8-10,13-14,16-18H2,1H3,(H2,26,27,30)
• InChIKey: ZRAWSHNMINKVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3-cyclopentylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(3-cyclopentylpropyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(3-cyclopentylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.709694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2955455
• LogD (pH = 7.4): 2.646088
• Log P: 4.656932
• 摩尔折射率: 135.1248 cm^3
• 极化性: 46.589985 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.58
• LOG S: -6.88
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7