methyl 5-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 770753
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C17H23N5O3/c1-4-6-12-9-15(20(2)18-12)16(23)21-7-5-8-22-13(11-21)10-14(19-22)17(24)25-3/h9-10H,4-8,11H2,1-3H3
• InChIKey: DMAJXSQSRQYDSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0455817
• LogD (pH = 7.4): 1.0456693
• Log P: 1.0456705
• 摩尔折射率: 115.4733 cm^3
• 极化性: 34.725945 Å^3
• 极化表面积: 82.25 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: 0
• Log P: 1.42
• LOG S: -2.94
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5