2-(propan-2-yl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,5-dihydro-1H-pyrrole

• ChemBase编号: 445091
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: n1n2c(cc1CN1C(C=CC1)C(C)C)CNCCC2
• Canonical SMILES: CC(C1C=CCN1Cc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C15H24N4/c1-12(2)15-5-3-7-18(15)11-13-9-14-10-16-6-4-8-19(14)17-13/h3,5,9,12,15-16H,4,6-8,10-11H2,1-2H3
• InChIKey: HZXJBHKVVUVUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 2-isopropyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,5-dihydropyrrole
• 别名: 2-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4553483
• LogD (pH = 7.4): -0.18033957
• Log P: 1.4505203
• 摩尔折射率: 90.7678 cm^3
• 极化性: 30.512222 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -0.86
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3