4-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 565094
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(c(CN2CCC(C(c3n(ccn3)C)O)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C15H21N5O3/c1-19-7-4-16-14(19)13(21)10-2-5-20(6-3-10)9-11-8-17-18-12(11)15(22)23/h4,7-8,10,13,21H,2-3,5-6,9H2,1H3,(H,17,18)(H,22,23)
• InChIKey: HIYULIJJTJWGEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8072739
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7933946
• LogD (pH = 7.4): -2.6075256
• Log P: -2.5643327
• 摩尔折射率: 85.251 cm^3
• 极化性: 32.017143 Å^3
• 极化表面积: 107.27 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: 3
• Log P: -0.9
• LOG S: -2.07
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 5