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

• ChemBase编号: 837339
• 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)NCC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H26N6O3/c1-3-20-19(27)24-12-9-14(10-13-24)25-17(8-11-21-25)23-18(26)22-15-6-4-5-7-16(15)28-2/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,20,27)(H2,22,23,26)
• InChIKey: DRRDSWOXKKOFOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721189
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9787113
• LogD (pH = 7.4): 0.97857624
• Log P: 0.9787739
• 摩尔折射率: 118.717 cm^3
• 极化性: 39.806026 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: 1.45
• LOG S: -5.6
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 3