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

• ChemBase编号: 770211
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C19H22N6O/c1-23-8-4-9-25-16(13-23)11-17(22-25)19(26)21-12-15-5-2-3-6-18(15)24-10-7-20-14-24/h2-3,5-7,10-11,14H,4,8-9,12-13H2,1H3,(H,21,26)
• InChIKey: BEJQOPSXFBNCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-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: 14.026602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9058313
• LogD (pH = 7.4): 0.914684
• Log P: 1.0987428
• 摩尔折射率: 122.4421 cm^3
• 极化性: 38.417816 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: 1.06
• LOG S: -2.66
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4