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

• ChemBase编号: 698641
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c1(cc(sc1)C(C)C)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(c1csc(c1)C(C)C)NCc1cnn(c1C)C
• InChI: InChI=1S/C14H19N3OS/c1-9(2)13-5-11(8-19-13)14(18)15-6-12-7-16-17(4)10(12)3/h5,7-9H,6H2,1-4H3,(H,15,18)
• InChIKey: GYENTNFRLZWIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(propan-2-yl)thiophene-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-isopropylthiophene-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-isopropyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.970029
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5571074
• LogD (pH = 7.4): 2.5573442
• Log P: 2.5573473
• 摩尔折射率: 89.8565 cm^3
• 极化性: 29.047668 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.09
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3