N,N-dimethyl-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 376758
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(sc2c(c1)CN(C(=O)CCc1cn(nc1)C)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N(C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O2S/c1-19(2)17(23)15-8-13-11-21(7-6-14(13)24-15)16(22)5-4-12-9-18-20(3)10-12/h8-10H,4-7,11H2,1-3H3
• InChIKey: JJHDALXTBDCNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[3-(1-methylpyrazol-4-yl)propanoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N,N-dimethyl-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2314038
• LogD (pH = 7.4): 1.2315059
• Log P: 1.2315072
• 摩尔折射率: 106.064 cm^3
• 极化性: 35.248714 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.32
• LOG S: -3.31
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4