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

• ChemBase编号: 731015
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N(C)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC(=O)N(C)C)Nc1ccccc1C
• InChI: InChI=1S/C20H28N6O2/c1-15-6-4-5-7-17(15)22-20(28)23-18-8-11-21-26(18)16-9-12-25(13-10-16)14-19(27)24(2)3/h4-8,11,16H,9-10,12-14H2,1-3H3,(H2,22,23,28)
• InChIKey: FJQLZQOAPNXLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-(5-{[(2-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[4-(5-{[(2-methylphenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]acetamide
• 别名: N,N-dimethyl-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: 11.707482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74597824
• LogD (pH = 7.4): 0.9111381
• Log P: 1.2944266
• 摩尔折射率: 122.402 cm^3
• 极化性: 41.169975 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 1.71
• LOG S: -3.46
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5