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

• ChemBase编号: 357607
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2[nH]c(cc2)c2ccccc2)CCC1)C(=O)O
• Canonical SMILES: O=C(c1ccc([nH]1)c1ccccc1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C20H21N5O3/c26-19(17-9-8-16(21-17)15-6-2-1-3-7-15)24-10-4-5-14(11-24)12-25-13-18(20(27)28)22-23-25/h1-3,6-9,13-14,21H,4-5,10-12H2,(H,27,28)
• InChIKey: BZTYSGGGTUZUMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0245817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19953337
• LogD (pH = 7.4): -1.2308259
• Log P: 2.2408073
• 摩尔折射率: 114.9646 cm^3
• 极化性: 40.00327 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.49
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5