5-(1-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 817380
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCCC1c1ccc(s1)C(=O)N)C
• InChI: InChI=1S/C18H25N5O2S/c1-4-23-12(3)17(11(2)21-23)20-16(24)10-22-9-5-6-13(22)14-7-8-15(26-14)18(19)25/h7-8,13H,4-6,9-10H2,1-3H3,(H2,19,25)(H,20,24)
• InChIKey: OUJIXWMAOPLVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)carbamoyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}pyrrolidin-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.422305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46120423
• LogD (pH = 7.4): 1.2725168
• Log P: 1.304053
• 摩尔折射率: 115.3194 cm^3
• 极化性: 38.452457 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.43
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6