3-[5-(5-phenylpentanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 436224
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCCCc1ccccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c25-20(10-5-4-9-17-7-2-1-3-8-17)23-13-6-14-24-19(16-23)15-18(22-24)11-12-21(26)27/h1-3,7-8,15H,4-6,9-14,16H2,(H,26,27)
• InChIKey: VBKWFLNBURRWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-phenylpentanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(5-phenylpentanoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(5-phenylpentanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9414666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9329159
• LogD (pH = 7.4): -0.69144046
• Log P: 2.5021117
• 摩尔折射率: 114.5589 cm^3
• 极化性: 39.74543 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.9
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8