2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 762455
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H21N5OS/c1-12-4-5-15-16(9-12)21-18(20-15)25-11-17(24)23-8-2-3-13(10-23)14-6-7-19-22-14/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: LLWDXDZFXUBIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 5-methyl-2-({2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}thio)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.66267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2999086
• LogD (pH = 7.4): 2.3505297
• Log P: 2.3514287
• 摩尔折射率: 100.4184 cm^3
• 极化性: 39.244465 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.57
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4