methyl 4-[4-(5-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]pentanoate

• ChemBase编号: 696165
• 分子式: C21H28ClN5O3
• 平均质量: 433.93172
• 单一同位素质量: 433.18806746
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCC(=O)OC)C)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C21H28ClN5O3/c1-15(7-8-20(28)30-2)26-13-10-16(11-14-26)27-19(9-12-23-27)25-21(29)24-18-6-4-3-5-17(18)22/h3-6,9,12,15-16H,7-8,10-11,13-14H2,1-2H3,(H2,24,25,29)
• InChIKey: MUTSBIFZHZUQTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.836909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18792477
• LogD (pH = 7.4): 1.5192616
• Log P: 2.8327835
• 摩尔折射率: 129.1923 cm^3
• 极化性: 44.55723 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -5.96
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7