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

• ChemBase编号: 594118
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ncc(nc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H19N5O3/c1-11-8-18-14(9-17-11)16(24)20-5-2-6-21-13(10-20)7-12(19-21)3-4-15(22)23/h7-9H,2-6,10H2,1H3,(H,22,23)
• InChIKey: XKSATLPROKHPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methylpyrazine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(5-methylpyrazine-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(5-methyl-2-pyrazinyl)carbonyl]-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: 3.819542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.417775
• LogD (pH = 7.4): -3.9853568
• Log P: -0.7298841
• 摩尔折射率: 96.6102 cm^3
• 极化性: 32.307415 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.96
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4