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

• ChemBase编号: 564427
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)CC1(CNC(=O)c2c(C)[nH]c(c2C)C(=O)O)CC1)C
• InChI: InChI=1S/C18H24N4O3/c1-10-7-11(2)22(21-10)9-18(5-6-18)8-19-16(23)14-12(3)15(17(24)25)20-13(14)4/h7,20H,5-6,8-9H2,1-4H3,(H,19,23)(H,24,25)
• InChIKey: ZAOJVGBZZOFJOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7167344
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.47030142
• LogD (pH = 7.4): -1.8356922
• Log P: 0.91510457
• 摩尔折射率: 106.6726 cm^3
• 极化性: 35.190342 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.61
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6