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

• ChemBase编号: 663656
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)N(C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O3/c1-23(2)19(27)24-12-9-14(10-13-24)25-17(8-11-20-25)22-18(26)21-15-6-4-5-7-16(15)28-3/h4-8,11,14H,9-10,12-13H2,1-3H3,(H2,21,22,26)
• InChIKey: SFVDNMCDXRNVBC-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,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8455794
• LogD (pH = 7.4): 0.8454444
• Log P: 0.84564203
• 摩尔折射率: 118.8651 cm^3
• 极化性: 39.806026 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.73
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4