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

• ChemBase编号: 451969
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cc(O)n2c(n1)nc(n2)C
• InChI: InChI=1S/C17H21N7O3/c1-11-18-17-19-13(8-15(25)24(17)20-11)9-22-5-2-6-23-14(10-22)7-12(21-23)3-4-16(26)27/h7-8,25H,2-6,9-10H2,1H3,(H,26,27)
• InChIKey: PZDXNMBWFZBOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-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: 3.720214
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.5215402
• LogD (pH = 7.4): -2.9933794
• Log P: -1.3604676
• 摩尔折射率: 119.2587 cm^3
• 极化性: 36.3532 Å^3
• 极化表面积: 121.67 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: 8
• 质子供体: 2
• Log P: -1.12
• LOG S: -4.33
• 极化表面积: 121.67 Å^2
• 可自由旋转的化学键: 5