2-[4-(5-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide

• ChemBase编号: 660664
• 分子式: C18H23ClN6O2
• 平均质量: 390.86722
• 单一同位素质量: 390.15710169
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)N)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(C(=O)N)C)Nc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN6O2/c1-12(17(20)26)24-10-7-13(8-11-24)25-16(6-9-21-25)23-18(27)22-15-5-3-2-4-14(15)19/h2-6,9,12-13H,7-8,10-11H2,1H3,(H2,20,26)(H2,22,23,27)
• InChIKey: PDMXHOFGGMBVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide
• IUPAC传统名: 2-[4-(5-{[(2-chlorophenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]propanamide
• 别名: 2-{4-[5-({[(2-chlorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 10.833938
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.42538393
• LogD (pH = 7.4): 1.1857215
• Log P: 1.506462
• 摩尔折射率: 116.8661 cm^3
• 极化性: 39.485893 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: 1.62
• LOG S: -3.43
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 5