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

• ChemBase编号: 548684
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(=O)CSCC1CC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CSCC1CC1
• InChI: InChI=1S/C19H23N3O2S/c1-24-15-4-2-3-14(9-15)19-20-16-7-8-22(10-17(16)21-19)18(23)12-25-11-13-5-6-13/h2-4,9,13H,5-8,10-12H2,1H3,(H,20,21)
• InChIKey: OECQXSGGQVGMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-{[(cyclopropylmethyl)thio]acetyl}-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.67917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7768476
• LogD (pH = 7.4): 1.9895961
• Log P: 1.9931998
• 摩尔折射率: 110.6382 cm^3
• 极化性: 39.308407 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.39
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6