N-({1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 317265
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c(n(nc1)CC)C)CN1CC(CNC(=O)c2cscc2)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(C1)CNC(=O)c1cscc1
• InChI: InChI=1S/C17H24N4OS/c1-3-21-13(2)16(9-19-21)11-20-6-4-14(10-20)8-18-17(22)15-5-7-23-12-15/h5,7,9,12,14H,3-4,6,8,10-11H2,1-2H3,(H,18,22)
• InChIKey: PUPLJVYJTWXTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: N-({1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
• 别名: N-({1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.957773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1900725
• LogD (pH = 7.4): 0.5723893
• Log P: 1.6211015
• 摩尔折射率: 106.1225 cm^3
• 极化性: 35.44421 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6