5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 472600
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCc1cscc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCc1cscc1
• InChI: InChI=1S/C17H15N5OS/c23-17(18-8-12-5-6-24-10-12)15-7-13(20-21-15)9-22-11-19-14-3-1-2-4-16(14)22/h1-7,10-11H,8-9H2,(H,18,23)(H,20,21)
• InChIKey: GEKBJLMZGKKANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(3-thienylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.604106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1116784
• LogD (pH = 7.4): 2.3658826
• Log P: 2.39692
• 摩尔折射率: 93.3642 cm^3
• 极化性: 35.73014 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -5.39
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5