2-[5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 475828
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2nn3c(c2)CN(C(=O)C2NCC=C2)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)C1C=CCN1
• InChI: InChI=1S/C20H22N6O/c1-24-18-8-3-2-6-15(18)22-19(24)17-12-14-13-25(10-5-11-26(14)23-17)20(27)16-7-4-9-21-16/h2-4,6-8,12,16,21H,5,9-11,13H2,1H3
• InChIKey: LFPYHDMXWBRZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-methyl-1,3-benzodiazole
• 别名: 5-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)-2-(1-methyl-1H-benzimidazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7281145
• LogD (pH = 7.4): -0.34826314
• Log P: 1.3744853
• 摩尔折射率: 125.3152 cm^3
• 极化性: 41.10993 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.77
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 2