N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 348672
• 分子式: C11H16N4O
• 平均质量: 220.27094
• 单一同位素质量: 220.13241115
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCCC2)NC1CC1
• InChI: InChI=1S/C11H16N4O/c16-11(13-8-2-3-8)10-6-9-7-12-4-1-5-15(9)14-10/h6,8,12H,1-5,7H2,(H,13,16)
• InChIKey: XEVPOWKHUWMWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.170691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9199164
• LogD (pH = 7.4): -1.1937025
• Log P: -0.30637816
• 摩尔折射率: 71.7976 cm^3
• 极化性: 22.876778 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.49
• LOG S: -0.84
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 2