1-(4-hydroxypiperidin-1-yl)-3-[5-(pent-2-yn-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one

• ChemBase编号: 506384
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12n(nc(c1)CCC(=O)N1CCC(CC1)O)CCCN(C2)CC#CCC
• Canonical SMILES: CCC#CCN1CCCn2c(C1)cc(n2)CCC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C20H30N4O2/c1-2-3-4-10-22-11-5-12-24-18(16-22)15-17(21-24)6-7-20(26)23-13-8-19(25)9-14-23/h15,19,25H,2,5-14,16H2,1H3
• InChIKey: VKGPMZBKJYNABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-3-[5-(pent-2-yn-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-3-[5-(pent-2-yn-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• 别名: 1-{3-[5-(2-pentyn-1-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoyl}-4-piperidinol

理论计算性质

JChem

• 极化性: 39.16187 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.177588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99278545
• LogD (pH = 7.4): 0.41109017
• Log P: 0.5747224
• 摩尔折射率: 114.7847 cm^3

Provided by Chembridge

• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.47