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

• ChemBase编号: 561044
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C21H25N5O3/c1-29-19-6-4-17(5-7-19)25-12-9-22-20(25)15-24-10-2-11-26-18(14-24)13-16(23-26)3-8-21(27)28/h4-7,9,12-13H,2-3,8,10-11,14-15H2,1H3,(H,27,28)
• InChIKey: ADNFADLXFLRFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[1-(4-methoxyphenyl)-1H-imidazol-2-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-(4-methoxyphenyl)imidazol-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[1-(4-methoxyphenyl)-1H-imidazol-2-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

• 质子供体: 1
• LogD (pH = 5.5): -0.5995577
• LogD (pH = 7.4): -1.3004007
• Log P: -0.62373555
• 摩尔折射率: 130.114 cm^3
• 极化性: 42.29014 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.7973301
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 1.92
• LOG S: -5.79
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6