methyl 5-({3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 766440
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1Cc2c(n[nH]c2CC1)C(C)(C)C
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CCc2c(C1)c(n[nH]2)C(C)(C)C
• InChI: InChI=1S/C17H24N4O4S/c1-17(2,3)15-11-10-21(9-8-12(11)18-19-15)26(23,24)14-7-6-13(20(14)4)16(22)25-5/h6-7H,8-10H2,1-5H3,(H,18,19)
• InChIKey: AKWNNFPODGVWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 5-{3-tert-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl}-1-methylpyrrole-2-carboxylate
• 别名: methyl 5-[(3-tert-butyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.336465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.033333
• LogD (pH = 7.4): 2.033705
• Log P: 2.0337098
• 摩尔折射率: 98.7123 cm^3
• 极化性: 38.06505 Å^3
• 极化表面积: 97.29 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4