N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 459639
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C15H22N6O/c1-3-20-11-16-8-13(20)9-17-15(22)14-7-12-10-19(2)5-4-6-21(12)18-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,22)
• InChIKey: ZNBWNYURYNUILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.03429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2882476
• LogD (pH = 7.4): -0.46689498
• Log P: -0.2824065
• 摩尔折射率: 96.9713 cm^3
• 极化性: 31.771044 Å^3
• 极化表面积: 67.98 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: 1
• Log P: -0.31
• LOG S: -2.45
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4