2-{2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide

• ChemBase编号: 703262
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c12n(nc(c1)CCC(=O)N1CCC(CC1)O)CCCN(C2)C(C(=O)N)C
• Canonical SMILES: OC1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CCC2)C(C(=O)N)C
• InChI: InChI=1S/C18H29N5O3/c1-13(18(19)26)22-7-2-8-23-15(12-22)11-14(20-23)3-4-17(25)21-9-5-16(24)6-10-21/h11,13,16,24H,2-10,12H2,1H3,(H2,19,26)
• InChIKey: ZNXMAAKIQKNQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide
• IUPAC传统名: 2-{2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide
• 别名: 2-[2-[3-(4-hydroxy-1-piperidinyl)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.099173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7175097
• LogD (pH = 7.4): -1.7439632
• Log P: -1.6945544
• 摩尔折射率: 109.5034 cm^3
• 极化性: 37.825207 Å^3
• 极化表面积: 104.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.86
• 极化表面积: 104.69 Å^2
• 可自由旋转的化学键: 5