5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 689825
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCc1cnn2c1cccc2
• InChI: InChI=1S/C20H17N7O/c28-20(21-10-14-11-23-27-8-4-3-6-18(14)27)17-9-15(24-25-17)12-26-13-22-16-5-1-2-7-19(16)26/h1-9,11,13H,10,12H2,(H,21,28)(H,24,25)
• InChIKey: MRXJDIXNKBHEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.603711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8611164
• LogD (pH = 7.4): 2.1153548
• Log P: 2.1464152
• 摩尔折射率: 116.1783 cm^3
• 极化性: 40.700966 Å^3
• 极化表面积: 92.9 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: 1.0
• LOG S: -3.87
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 5