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

• ChemBase编号: 600344
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C18H16N6O/c25-18(20-10-13-4-3-7-19-9-13)16-8-14(22-23-16)11-24-12-21-15-5-1-2-6-17(15)24/h1-9,12H,10-11H2,(H,20,25)(H,22,23)
• InChIKey: RQLTUDVGJNDNMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.604006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0410606
• LogD (pH = 7.4): 1.3668073
• Log P: 1.3988056
• 摩尔折射率: 94.1015 cm^3
• 极化性: 36.179672 Å^3
• 极化表面积: 88.49 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: 0.05
• LOG S: -1.68
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5