5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 561515
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: S1(=O)(=O)CC(NC(=O)c2n[nH]c(c2)Cn2cnc3c2cccc3)C=C1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H15N5O3S/c22-16(18-11-5-6-25(23,24)9-11)14-7-12(19-20-14)8-21-10-17-13-3-1-2-4-15(13)21/h1-7,10-11H,8-9H2,(H,18,22)(H,19,20)
• InChIKey: SLMYDQUXIHNZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.584663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29699585
• LogD (pH = 7.4): -0.043907586
• Log P: -0.011746637
• 摩尔折射率: 92.1069 cm^3
• 极化性: 36.247097 Å^3
• 极化表面积: 109.74 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: 5
• 质子供体: 2
• Log P: -1.34
• LOG S: -1.97
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 4