3-{5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 673561
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1nnc(o1)CC
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H26N6O3/c1-2-16-19-20-17(26-16)12-22-7-3-8-23-14(11-22)10-13(21-23)4-5-15(25)18-6-9-24/h10,24H,2-9,11-12H2,1H3,(H,18,25)
• InChIKey: RPVZVHXWGSNURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-{5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• 别名: 3-{5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.072436
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0055442
• LogD (pH = 7.4): -1.5730779
• Log P: -1.5635172
• 摩尔折射率: 108.7068 cm^3
• 极化性: 36.481213 Å^3
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.07
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 8