N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 526980
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: s1c(C(=O)NCCc2c([nH]nc2C)C)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H22N4OS/c1-10-12(11(2)20-19-10)7-9-18-16(21)15-6-5-14(22-15)13-4-3-8-17-13/h5-6,13,17H,3-4,7-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: KGVGGEPLUHLWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.926272
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4025782
• LogD (pH = 7.4): -0.26096913
• Log P: 1.7650461
• 摩尔折射率: 89.9625 cm^3
• 极化性: 33.613815 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 1.58
• LOG S: -2.88
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5