5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 416691
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H21N5O2/c1-15(2,3)13-4-9(18-19-13)6-20-7-11-10(16-8-17-11)5-12(20)14(21)22/h4,8,12H,5-7H2,1-3H3,(H,16,17)(H,18,19)(H,21,22)
• InChIKey: BEQUTUQPYMKGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4146875
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6708552
• LogD (pH = 7.4): -1.6888951
• Log P: -0.7041079
• 摩尔折射率: 82.4819 cm^3
• 极化性: 31.372679 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.46
• LOG S: -3.88
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4