5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 438190
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H17N7O/c25-17(19-6-5-12-8-18-10-20-12)15-7-13(22-23-15)9-24-11-21-14-3-1-2-4-16(14)24/h1-4,7-8,10-11H,5-6,9H2,(H,18,20)(H,19,25)(H,22,23)
• InChIKey: ATXUYEQLSJUDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.627243
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.25771937
• LogD (pH = 7.4): 0.737359
• Log P: 0.8164927
• 摩尔折射率: 93.3904 cm^3
• 极化性: 35.739277 Å^3
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.91
• LOG S: -2.18
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 6