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

• ChemBase编号: 596620
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H26N6O2/c1-14-4-2-3-5-16(14)22-19(27)23-17-7-11-21-25(17)15-8-12-24(13-9-15)18(26)6-10-20/h2-5,7,11,15H,6,8-10,12-13,20H2,1H3,(H2,22,23,27)
• InChIKey: PLLYJBWYYKVIGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708583
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2182875
• LogD (pH = 7.4): -0.99546164
• Log P: 0.71581095
• 摩尔折射率: 117.0321 cm^3
• 极化性: 39.41073 Å^3
• 极化表面积: 105.28 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: 4
• 质子供体: 3
• Log P: 1.37
• LOG S: -3.07
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 5