2-[2-(phenylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carboxamide

• ChemBase编号: 555012
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nn2c(c1)CN(c1c(C(=O)N)cccn1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)c1ncccc1C(=O)N)Nc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c21-18(27)16-8-4-9-22-19(16)25-10-5-11-26-15(13-25)12-17(24-26)20(28)23-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H2,21,27)(H,23,28)
• InChIKey: VVWSXUPGRQXSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(phenylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(phenylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carboxamide
• 别名: 5-[3-(aminocarbonyl)pyridin-2-yl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.525467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.614234
• LogD (pH = 7.4): 1.7452388
• Log P: 1.7472193
• 摩尔折射率: 119.173 cm^3
• 极化性: 39.003036 Å^3
• 极化表面积: 106.14 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: 2
• Log P: 1.66
• LOG S: -3.36
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4