3-(4-{5-[(5-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)prop-2-yn-1-ol

• ChemBase编号: 448771
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c12C(N(Cc3sc(cc3)C)CCc1[nH]cn2)c1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1ccc(s1)C
• InChI: InChI=1S/C21H21N3OS/c1-15-4-9-18(26-15)13-24-11-10-19-20(23-14-22-19)21(24)17-7-5-16(6-8-17)3-2-12-25/h4-9,14,21,25H,10-13H2,1H3,(H,22,23)
• InChIKey: RZCZKLQXFZGLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{5-[(5-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)prop-2-yn-1-ol
• IUPAC传统名: 3-(4-{5-[(5-methylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)prop-2-yn-1-ol
• 别名: 3-(4-{5-[(5-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 12.9110985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0091841
• LogD (pH = 7.4): 3.3578675
• Log P: 3.5349715
• 摩尔折射率: 103.6953 cm^3
• 极化性: 39.853157 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.14
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5