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

• ChemBase编号: 702302
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(c(CN2CCC(Cc3nc(no3)C)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H19N5O3/c1-9-16-12(22-18-9)6-10-2-4-19(5-3-10)8-11-7-15-17-13(11)14(20)21/h7,10H,2-6,8H2,1H3,(H,15,17)(H,20,21)
• InChIKey: MYPYTJNRTLLIDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7998102
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8080647
• LogD (pH = 7.4): -1.8736069
• Log P: -1.8089141
• 摩尔折射率: 81.2248 cm^3
• 极化性: 29.660023 Å^3
• 极化表面积: 108.14 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: 2
• Log P: -0.36
• LOG S: -2.42
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 5