1-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase编号: 378896
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H22N4O2/c20-11-13-3-1-7-18(13)15(21)5-4-12-9-14-10-16-6-2-8-19(14)17-12/h1,3,9,13,16,20H,2,4-8,10-11H2
• InChIKey: ZWEDBGLQNWZAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: {1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.052795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8059473
• LogD (pH = 7.4): -2.1845212
• Log P: -0.9101111
• 摩尔折射率: 92.3958 cm^3
• 极化性: 30.819952 Å^3
• 极化表面积: 70.39 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: -1.29
• LOG S: -1.53
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4