N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 730837
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NC1C=CS(=O)(=O)C1)C)C
• InChI: InChI=1S/C15H19N5O3S/c1-9-14(10(2)19(3)17-9)12-7-13(20(4)18-12)15(21)16-11-5-6-24(22,23)8-11/h5-7,11H,8H2,1-4H3,(H,16,21)
• InChIKey: OWBVMXGLKRWFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.666611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7174874
• LogD (pH = 7.4): -0.716474
• Log P: -0.716461
• 摩尔折射率: 112.6839 cm^3
• 极化性: 35.40264 Å^3
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.03
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 3