N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 733831
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S1(=O)(=O)CC(NC(=O)c2n[nH]c(c2)Cn2c(ncc2)C(C)C)C=C1
• Canonical SMILES: CC(c1nccn1Cc1[nH]nc(c1)C(=O)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C15H19N5O3S/c1-10(2)14-16-4-5-20(14)8-12-7-13(19-18-12)15(21)17-11-3-6-24(22,23)9-11/h3-7,10-11H,8-9H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: UFSOCDPDNJTHRN-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)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.607173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0115677
• LogD (pH = 7.4): -0.21343675
• Log P: -0.1778371
• 摩尔折射率: 89.7933 cm^3
• 极化性: 34.25905 Å^3
• 极化表面积: 109.74 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: 5
• 质子供体: 2
• Log P: -2.05
• LOG S: -1.31
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5