5-{cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 622620
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(c(c([nH]1)C)C(=O)O)C)C(=O)N(Cc1c(n(nc1C)C)C)C1CC1
• Canonical SMILES: OC(=O)c1c(C)[nH]c(c1C)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H24N4O3/c1-9-15(18(24)25)11(3)19-16(9)17(23)22(13-6-7-13)8-14-10(2)20-21(5)12(14)4/h13,19H,6-8H2,1-5H3,(H,24,25)
• InChIKey: GBFLDDGEFNPXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-{cyclopropyl[(trimethylpyrazol-4-yl)methyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-({cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.86523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.732471
• LogD (pH = 7.4): -1.8627878
• Log P: 0.95958585
• 摩尔折射率: 107.4816 cm^3
• 极化性: 35.1098 Å^3
• 极化表面积: 91.22 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.12
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5