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

• ChemBase编号: 569217
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1CCCn2c(C1)cc(n2)CCC(=O)O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O3/c21-16-4-2-15(3-5-16)8-9-22-19(26)14-24-10-1-11-25-18(13-24)12-17(23-25)6-7-20(27)28/h2-5,12H,1,6-11,13-14H2,(H,22,26)(H,27,28)
• InChIKey: XPRMKXVSOQQVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(2-{[2-(4-fluorophenyl)ethyl]amino}-2-oxoethyl)-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: 3.908801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1546006
• LogD (pH = 7.4): -1.987215
• Log P: -1.1382505
• 摩尔折射率: 114.1503 cm^3
• 极化性: 39.13905 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.27
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8