3-{5-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 431252
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(c1nc(nc(n3nccc3)c1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C18H21N7O2/c1-13-20-16(11-17(21-13)25-8-2-6-19-25)23-7-3-9-24-15(12-23)10-14(22-24)4-5-18(26)27/h2,6,8,10-11H,3-5,7,9,12H2,1H3,(H,26,27)
• InChIKey: AZLVSYVIOPBWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-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: 3.8223736
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5658051
• LogD (pH = 7.4): -1.2400742
• Log P: -0.5452473
• 摩尔折射率: 112.5387 cm^3
• 极化性: 36.90075 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.22
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5