methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[3-(3-methyl-1H-pyrazol-1-yl)propanamido]methyl}benzoate

• ChemBase编号: 385632
• 分子式: C26H27ClN4O4
• 平均质量: 494.96998
• 单一同位素质量: 494.17208304
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)CCn2nc(cc2)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCn2ccc(n2)C)cc(c1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H27ClN4O4/c1-17-7-11-31(30-17)12-8-23(32)28-16-18-13-19(24(33)35-2)15-22(14-18)29-25(34)26(9-10-26)20-3-5-21(27)6-4-20/h3-7,11,13-15H,8-10,12,16H2,1-2H3,(H,28,32)(H,29,34)
• InChIKey: NXHCDTAFZIXXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[3-(3-methyl-1H-pyrazol-1-yl)propanamido]methyl}benzoate
• IUPAC传统名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[3-(3-methylpyrazol-1-yl)propanamido]methyl}benzoate
• 别名: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-({[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.20102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7024505
• LogD (pH = 7.4): 3.703511
• Log P: 3.703525
• 摩尔折射率: 145.3567 cm^3
• 极化性: 50.80738 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.69
• LOG S: -7.77
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 9