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

• ChemBase编号: 752943
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(Cc1c(n[nH]c1)c1ccccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19(27)8-7-17-11-18-14-24(9-4-10-25(18)23-17)13-16-12-21-22-20(16)15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13-14H2,(H,21,22)(H,26,27)
• InChIKey: UIXAFWZSTJHJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(3-phenyl-1H-pyrazol-4-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: 3.8044298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51196444
• LogD (pH = 7.4): -0.7697164
• Log P: -0.5183672
• 摩尔折射率: 114.827 cm^3
• 极化性: 40.436527 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 1.17
• LOG S: -4.93
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6