4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 833534
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c1(n(ncc1)C1CCN(C(=O)Nc2c(C)cccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C24H28N6O3/c1-17-7-3-4-8-19(17)27-24(32)29-15-12-18(13-16-29)30-22(11-14-25-30)28-23(31)26-20-9-5-6-10-21(20)33-2/h3-11,14,18H,12-13,15-16H2,1-2H3,(H,27,32)(H2,26,28,31)
• InChIKey: WCBZROWHVKMNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
• 别名: 4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-N-(2-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.720656
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1528933
• LogD (pH = 7.4): 3.152758
• Log P: 3.1529558
• 摩尔折射率: 140.568 cm^3
• 极化性: 47.439796 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 2.01
• LOG S: -7.12
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4