1-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 716700
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H23N5O4/c1-10-15(11(2)19-16(10)12(3)24)17(25)22-6-4-5-13(7-22)8-23-9-14(18(26)27)20-21-23/h9,13,19H,4-8H2,1-3H3,(H,26,27)
• InChIKey: XZAQRBVIVBBMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0246015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4961298
• LogD (pH = 7.4): -2.5274224
• Log P: 0.9442111
• 摩尔折射率: 110.5446 cm^3
• 极化性: 36.452644 Å^3
• 极化表面积: 121.18 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: 6
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.65
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5