5-methyl-2-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-imidazole-4-carboxamide

• ChemBase编号: 860882
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N6O/c1-13-17(23-18(22-13)14-6-3-2-4-7-14)19(26)21-11-15-10-16-12-20-8-5-9-25(16)24-15/h2-4,6-7,10,20H,5,8-9,11-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: NILXKEKFKCNOEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.614194
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7519855
• LogD (pH = 7.4): -0.1173511
• Log P: 0.9250341
• 摩尔折射率: 121.8829 cm^3
• 极化性: 38.332363 Å^3
• 极化表面积: 87.63 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: 3
• Log P: 1.49
• LOG S: -3.03
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4