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

• ChemBase编号: 731004
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H16N6O/c1-11(17-21-13-7-2-3-8-14(13)22-17)20-18(25)16-10-15(23-24-16)12-6-4-5-9-19-12/h2-11H,1H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: KICMDPZCDXGSHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.846845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0159047
• LogD (pH = 7.4): 2.1092088
• Log P: 2.1256628
• 摩尔折射率: 93.1773 cm^3
• 极化性: 37.644688 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.25
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4