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

• ChemBase编号: 839458
• 分子式: C19H21N7O3
• 平均质量: 395.41514
• 单一同位素质量: 395.17058757
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C19H21N7O3/c1-13-15(9-21-26(13)17-6-2-3-7-20-17)18(27)24-8-4-5-14(10-24)11-25-12-16(19(28)29)22-23-25/h2-3,6-7,9,12,14H,4-5,8,10-11H2,1H3,(H,28,29)
• InChIKey: XJNXFFCDBDDQOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0394504
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1043314
• LogD (pH = 7.4): -2.1357434
• Log P: 1.1634872
• 摩尔折射率: 116.9826 cm^3
• 极化性: 38.733654 Å^3
• 极化表面积: 119.03 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: 7
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.88
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5