3-[1-(1-cyclopentanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(2-methylphenyl)urea

• ChemBase编号: 528595
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCCC2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCCC1)Nc1ccccc1C
• InChI: InChI=1S/C22H29N5O2/c1-16-6-2-5-9-19(16)24-22(29)25-20-10-13-23-27(20)18-11-14-26(15-12-18)21(28)17-7-3-4-8-17/h2,5-6,9-10,13,17-18H,3-4,7-8,11-12,14-15H2,1H3,(H2,24,25,29)
• InChIKey: ZQGKOKOYDKFTNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0718005
• LogD (pH = 7.4): 3.0718405
• Log P: 3.0718617
• 摩尔折射率: 125.5742 cm^3
• 极化性: 42.673367 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -6.2
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4