3-[1-(1-cyclopropanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(2-methoxyphenyl)urea

• ChemBase编号: 319369
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CC2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H25N5O3/c1-28-17-5-3-2-4-16(17)22-20(27)23-18-8-11-21-25(18)15-9-12-24(13-10-15)19(26)14-6-7-14/h2-5,8,11,14-15H,6-7,9-10,12-13H2,1H3,(H2,22,23,27)
• InChIKey: TVSPOXMQLVWFQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5115689
• LogD (pH = 7.4): 1.511434
• Log P: 1.5116316
• 摩尔折射率: 117.7942 cm^3
• 极化性: 39.771275 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -5.11
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4