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

• ChemBase编号: 734337
• 分子式: C17H21F2N5O3
• 平均质量: 381.3771464
• 单一同位素质量: 381.161246
• SMILES: n1(nc(cc1C)C(F)F)CC(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cn1nc(cc1C)C(F)F
• InChI: InChI=1S/C17H21F2N5O3/c1-11-7-14(17(18)19)21-24(11)10-15(25)22-5-2-6-23-13(9-22)8-12(20-23)3-4-16(26)27/h7-8,17H,2-6,9-10H2,1H3,(H,26,27)
• InChIKey: IZIKCRWOIUYQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-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: 3.9419253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3871036
• LogD (pH = 7.4): -3.0114467
• Log P: 0.18210617
• 摩尔折射率: 114.3163 cm^3
• 极化性: 34.37674 Å^3
• 极化表面积: 93.25 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: 0.25
• LOG S: -3.5
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6