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

• ChemBase编号: 483337
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N5O3/c24-18(25)5-2-13-10-14-11-22(8-1-9-23(14)21-13)12-15-3-4-17(26-15)16-6-7-19-20-16/h3-4,6-7,10H,1-2,5,8-9,11-12H2,(H,19,20)(H,24,25)
• InChIKey: ATWUMROKUGFDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[5-(1H-pyrazol-3-yl)furan-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-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[5-(1H-pyrazol-3-yl)-2-furyl]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: 3.7447262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5412943
• LogD (pH = 7.4): -1.7841883
• Log P: -1.5474018
• 摩尔折射率: 107.0954 cm^3
• 极化性: 37.332268 Å^3
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -4.27
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 6