methyl 5-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 588629
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1nc(n[nH]1)c1cnccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H19N7O3/c1-28-18(27)14-8-13-11-24(6-3-7-25(13)23-14)16(26)9-15-20-17(22-21-15)12-4-2-5-19-10-12/h2,4-5,8,10H,3,6-7,9,11H2,1H3,(H,20,21,22)
• InChIKey: XBSCHSMKUOYZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 7.591046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35496068
• LogD (pH = 7.4): 0.15692934
• Log P: 0.36517185
• 摩尔折射率: 122.5173 cm^3
• 极化性: 38.062798 Å^3
• 极化表面积: 118.89 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: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.9
• 极化表面积: 118.89 Å^2
• 可自由旋转的化学键: 5