methyl 5-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 328591
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1c(c(n[nH]1)C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C17H23N5O3/c1-11-12(2)18-19-14(11)5-6-16(23)21-7-4-8-22-13(10-21)9-15(20-22)17(24)25-3/h9H,4-8,10H2,1-3H3,(H,18,19)
• InChIKey: PMPHZKHLOZAZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(4,5-dimethyl-2H-pyrazol-3-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55785394
• LogD (pH = 7.4): 0.55912167
• Log P: 0.5591379
• 摩尔折射率: 104.877 cm^3
• 极化性: 34.92921 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.54
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5