N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 342730
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(sc2c(c1)cccc2)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C16H17N3O2S/c1-19-13(7-8-17-19)12(10-21-2)18-16(20)15-9-11-5-3-4-6-14(11)22-15/h3-9,12H,10H2,1-2H3,(H,18,20)
• InChIKey: KMIQWBIWONHINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.463573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1410515
• LogD (pH = 7.4): 2.141151
• Log P: 2.1411521
• 摩尔折射率: 97.2645 cm^3
• 极化性: 33.720615 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.11
• LOG S: -4.16
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5