N-methyl-5-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 367689
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NC)cc3)CCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-12(2)10-13-11-15(22(4)21-13)19(25)23-9-5-6-14(23)16-7-8-17(26-16)18(24)20-3/h7-8,11-12,14H,5-6,9-10H2,1-4H3,(H,20,24)
• InChIKey: ATNWGOFUUVLROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4921844
• LogD (pH = 7.4): 2.492267
• Log P: 2.492268
• 摩尔折射率: 114.5516 cm^3
• 极化性: 38.63893 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5