3,5-dimethyl-1-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 635882
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2[nH]c3c(c2)scc3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C16H18N4OS/c1-10-7-11(2)20(18-10)12-3-5-19(9-12)16(21)14-8-15-13(17-14)4-6-22-15/h4,6-8,12,17H,3,5,9H2,1-2H3
• InChIKey: ZQHKXNVOZQPXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl)pyrazole
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-4H-thieno[3,2-b]pyrrole

理论计算性质

JChem

• Acid pKa: 9.81087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.682476
• LogD (pH = 7.4): 1.6837523
• Log P: 1.6852636
• 摩尔折射率: 98.0839 cm^3
• 极化性: 33.58035 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.11
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2