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

• ChemBase编号: 464500
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c12n(nc(c1)CCC(=O)N1CCC(CC1)O)CCCN(C2)CCCCO
• Canonical SMILES: OCCCCN1CCCn2c(C1)cc(n2)CCC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C19H32N4O3/c24-13-2-1-8-21-9-3-10-23-17(15-21)14-16(20-23)4-5-19(26)22-11-6-18(25)7-12-22/h14,18,24-25H,1-13,15H2
• InChIKey: YLFCXJAVVVEISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-hydroxybutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(4-hydroxybutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• 别名: 1-{3-[5-(4-hydroxybutyl)-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

• Acid pKa: 15.113006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.540225
• LogD (pH = 7.4): -1.7733012
• Log P: -1.047139
• 摩尔折射率: 112.905 cm^3
• 极化性: 39.053432 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.52
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7