5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 752437
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H19N3OS/c1-10-2-3-14-11(6-10)7-15(21-14)16(20)19-5-4-13-12(9-19)8-17-18-13/h7-8,10H,2-6,9H2,1H3,(H,17,18)
• InChIKey: XCFAIKACPXLAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(5-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.64355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1541471
• LogD (pH = 7.4): 3.1542006
• Log P: 3.1542013
• 摩尔折射率: 84.8204 cm^3
• 极化性: 31.356066 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.89
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1