3-(4-chlorophenyl)-4-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}butanoic acid

• ChemBase编号: 779501
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Cl)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H22ClN3O3/c1-11(2)15-9-16(22(3)21-15)18(25)20-10-13(8-17(23)24)12-4-6-14(19)7-5-12/h4-7,9,11,13H,8,10H2,1-3H3,(H,20,25)(H,23,24)
• InChIKey: JCDHAUNZQWUFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-4-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}butanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-4-[(5-isopropyl-2-methylpyrazol-3-yl)formamido]butanoic acid
• 别名: 3-(4-chlorophenyl)-4-{[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}butanoic acid

理论计算性质

JChem

• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.9161167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2819792
• LogD (pH = 7.4): -0.33086348
• Log P: 2.8767943
• 摩尔折射率: 107.5173 cm^3
• 极化性: 36.57327 Å^3

Provided by Chembridge

• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.62