N,N-dimethyl-5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 767569
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)N(C)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-5-7-22-12(2)14(10-19-22)17(23)21-8-6-15-13(11-21)9-16(25-15)18(24)20(3)4/h9-10H,5-8,11H2,1-4H3
• InChIKey: KWJJGXHEBWVTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(5-methyl-1-propylpyrazole-4-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N,N-dimethyl-5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-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): 1.885621
• LogD (pH = 7.4): 1.8856642
• Log P: 1.8856648
• 摩尔折射率: 111.8339 cm^3
• 极化性: 36.803272 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: 0.75
• LOG S: -2.47
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4