5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 390861
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(CC(N(C1)C/C=C/c1ccc(cc1)OC)C(=O)O)nc[nH]2
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C17H19N3O3/c1-23-13-6-4-12(5-7-13)3-2-8-20-10-15-14(18-11-19-15)9-16(20)17(21)22/h2-7,11,16H,8-10H2,1H3,(H,18,19)(H,21,22)/b3-2+
• InChIKey: HVHNSPDRLJEMTJ-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.230259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0387744
• LogD (pH = 7.4): -0.92614335
• Log P: -0.8190991
• 摩尔折射率: 87.3891 cm^3
• 极化性: 33.286198 Å^3
• 极化表面积: 78.45 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: 1.16
• LOG S: -4.55
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5