1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 396759
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)CCn1nnnc1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C17H19N7O2/c1-26-13-4-2-3-12(9-13)17-19-14-5-7-23(10-15(14)20-17)16(25)6-8-24-11-18-21-22-24/h2-4,9,11H,5-8,10H2,1H3,(H,19,20)
• InChIKey: NEAAXABTKGIYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-(3-methoxyphenyl)-5-[3-(1H-tetrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22247668
• LogD (pH = 7.4): -0.009724378
• Log P: -0.0061206
• 摩尔折射率: 117.8417 cm^3
• 极化性: 36.142006 Å^3
• 极化表面积: 101.82 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: 1
• Log P: 0.94
• LOG S: -2.58
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5