5-(1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 859876
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(c(n(nc1C)CCO)C)CN1C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCCC1c1ccc(s1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H28N4O2S/c1-13-15(14(2)23(20-13)10-11-24)12-22-9-5-6-16(22)17-7-8-18(26-17)19(25)21(3)4/h7-8,16,24H,5-6,9-12H2,1-4H3
• InChIKey: RRYKRCQITDIUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-(1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-N,N-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7971585
• LogD (pH = 7.4): 0.9421721
• Log P: 1.516683
• 摩尔折射率: 116.9072 cm^3
• 极化性: 39.68509 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.93
• LOG S: -2.74
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6