N-ethyl-2-[2-(1H-pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 556253
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)C(n1nccc1)CC
• Canonical SMILES: CCNC(=O)c1c(NC(=O)C(n2cccn2)CC)sc2c1CCCC2
• InChI: InChI=1S/C18H24N4O2S/c1-3-13(22-11-7-10-20-22)16(23)21-18-15(17(24)19-4-2)12-8-5-6-9-14(12)25-18/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,19,24)(H,21,23)
• InChIKey: XFQGHIFNQBQKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-(1H-pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-ethyl-2-[2-(pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-ethyl-2-{[2-(1H-pyrazol-1-yl)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.046693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.016817
• LogD (pH = 7.4): 4.0160027
• Log P: 4.0169334
• 摩尔折射率: 110.7509 cm^3
• 极化性: 36.996876 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 3.34
• LOG S: -4.68
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6