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

• ChemBase编号: 647303
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC(=O)N)Nc1ccccc1C
• InChI: InChI=1S/C18H24N6O2/c1-13-4-2-3-5-15(13)21-18(26)22-17-6-9-20-24(17)14-7-10-23(11-8-14)12-16(19)25/h2-6,9,14H,7-8,10-12H2,1H3,(H2,19,25)(H2,21,22,26)
• InChIKey: GLZUAEOKNYGZJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707424
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.81641835
• LogD (pH = 7.4): 0.6496266
• Log P: 0.84707445
• 摩尔折射率: 112.6086 cm^3
• 极化性: 37.4953 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: 1.23
• LOG S: -2.85
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 5