3-(butan-2-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 771246
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2c(n[nH]c2CC1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C17H21N3O3S/c1-3-10(2)14-11-8-20(5-4-12(11)18-19-14)17(21)16-15-13(9-24-16)22-6-7-23-15/h9-10H,3-8H2,1-2H3,(H,18,19)
• InChIKey: VSJOICUHLWRTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(butan-2-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(sec-butyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-sec-butyl-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.391248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2760978
• LogD (pH = 7.4): 2.2765524
• Log P: 2.2765584
• 摩尔折射率: 92.7685 cm^3
• 极化性: 34.676113 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.32
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3