N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 755771
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CN(C(=O)c1cc2c([nH]1)ccs2)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C15H16N4OS/c1-19(8-13-9-3-2-4-10(9)17-18-13)15(20)12-7-14-11(16-12)5-6-21-14/h5-7,16H,2-4,8H2,1H3,(H,17,18)
• InChIKey: KFGLAFZGQHTKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.809871
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0060117
• LogD (pH = 7.4): 2.0053196
• Log P: 2.0068092
• 摩尔折射率: 83.4186 cm^3
• 极化性: 31.739458 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.32
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3