N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-5-(1-methylpyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 741901
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)c1sc(cc1)C1N(CCC1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C17H22N4OS/c1-20-10-4-7-13(20)14-8-9-15(23-14)17(22)18-16-11-5-3-6-12(11)19-21(16)2/h8-9,13H,3-7,10H2,1-2H3,(H,18,22)
• InChIKey: YMETUARBPCUASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-5-(1-methylpyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-5-(1-methylpyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-methyl-2-pyrrolidinyl)-N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.307302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47601393
• LogD (pH = 7.4): 2.237158
• Log P: 2.9161654
• 摩尔折射率: 104.6335 cm^3
• 极化性: 34.834858 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3