4-[butyl(pyridin-3-ylmethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 565849
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)N(Cc1cnccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1c(C)[nH]c(c1C)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C18H23N3O3/c1-4-5-9-21(11-14-7-6-8-19-10-14)17(22)15-12(2)16(18(23)24)20-13(15)3/h6-8,10,20H,4-5,9,11H2,1-3H3,(H,23,24)
• InChIKey: CCYKKSFLDZCNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[butyl(pyridin-3-ylmethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-[butyl(pyridin-3-ylmethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• 别名: 4-{[butyl(pyridin-3-ylmethyl)amino]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4573653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74013215
• LogD (pH = 7.4): -0.77046484
• Log P: 1.4364896
• 摩尔折射率: 93.3425 cm^3
• 极化性: 34.65062 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.13
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7