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

• ChemBase编号: 349305
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1nc2c(n1C)ccc(c2)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C18H22N6O2/c1-22-17-5-3-13(9-16(17)19-21-22)11-23-7-2-8-24-15(12-23)10-14(20-24)4-6-18(25)26/h3,5,9-10H,2,4,6-8,11-12H2,1H3,(H,25,26)
• InChIKey: XAOPBRZCFXKOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1-methyl-1H-1,2,3-benzotriazol-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-[(1-methyl-1,2,3-benzotriazol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(1-methyl-1H-1,2,3-benzotriazol-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: 3.8647373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4005374
• LogD (pH = 7.4): -1.6238834
• Log P: -1.4041646
• 摩尔折射率: 119.5915 cm^3
• 极化性: 37.888477 Å^3
• 极化表面积: 89.07 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: 0.0
• LOG S: -5.16
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5