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

• ChemBase编号: 823157
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-14-10-19(26-3)15(2)9-16(14)12-22-7-4-8-23-18(13-22)11-17(21-23)5-6-20(24)25/h9-11H,4-8,12-13H2,1-3H3,(H,24,25)
• InChIKey: NUMTYGTUTCDYDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-[5-(4-methoxy-2,5-dimethylbenzyl)-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: 3.9210255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.018890847
• LogD (pH = 7.4): -0.19096379
• Log P: 0.016764516
• 摩尔折射率: 112.921 cm^3
• 极化性: 38.734295 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.58
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6