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

• ChemBase编号: 409747
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nn2c(c1)CN(Cc1ncc[nH]1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ncc[nH]1)Nc1ccccc1
• InChI: InChI=1S/C18H20N6O/c25-18(21-14-5-2-1-3-6-14)16-11-15-12-23(9-4-10-24(15)22-16)13-17-19-7-8-20-17/h1-3,5-8,11H,4,9-10,12-13H2,(H,19,20)(H,21,25)
• InChIKey: ZXUXLTVBBJTNCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.284594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6387308
• LogD (pH = 7.4): 1.2800875
• Log P: 1.3078432
• 摩尔折射率: 108.3339 cm^3
• 极化性: 36.088673 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.96
• LOG S: -2.47
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4