1,3,5-trimethyl-4-(1-methyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazol-3-yl)-1H-pyrazole

• ChemBase编号: 718718
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCc2c(C1)ccs2)C)C
• InChI: InChI=1S/C18H21N5OS/c1-11-17(12(2)21(3)19-11)14-9-15(22(4)20-14)18(24)23-7-5-16-13(10-23)6-8-25-16/h6,8-9H,5,7,10H2,1-4H3
• InChIKey: CGLDOZKFSXSACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-4-(1-methyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazol-3-yl)-1H-pyrazole
• IUPAC传统名: 1,3,5-trimethyl-4-(1-methyl-5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrazol-3-yl)pyrazole
• 别名: 5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0871835
• LogD (pH = 7.4): 2.0881968
• Log P: 2.0882096
• 摩尔折射率: 122.042 cm^3
• 极化性: 37.829025 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.42
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2