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

• ChemBase编号: 368703
• 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(C2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H23N5O2/c26-20(27)7-4-17-12-19-14-23(9-1-10-25(19)22-17)13-16-2-5-18(6-3-16)24-11-8-21-15-24/h2-3,5-6,8,11-12,15H,1,4,7,9-10,13-14H2,(H,26,27)
• InChIKey: KMBMXLRZUZULRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[4-(imidazol-1-yl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-{5-[4-(1H-imidazol-1-yl)benzyl]-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: 3.9276006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.153817
• LogD (pH = 7.4): -0.55110073
• Log P: -0.49200368
• 摩尔折射率: 124.3238 cm^3
• 极化性: 39.76681 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -4.72
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6