4-(1-benzyl-5-{[2-(difluoromethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine

• ChemBase编号: 693185
• 分子式: C26H28F2N4O3
• 平均质量: 482.5223264
• 单一同位素质量: 482.21294722
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c(OC(F)F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)F
• InChI: InChI=1S/C26H28F2N4O3/c27-26(28)35-23-9-5-4-8-20(23)17-30-11-10-22-21(18-30)24(25(33)31-12-14-34-15-13-31)29-32(22)16-19-6-2-1-3-7-19/h1-9,26H,10-18H2
• InChIKey: YIJPNSUXJKAXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzyl-5-{[2-(difluoromethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-benzyl-5-{[2-(difluoromethoxy)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• 别名: 1-benzyl-5-[2-(difluoromethoxy)benzyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.954594
• LogD (pH = 7.4): 3.7287354
• Log P: 3.7570662
• 摩尔折射率: 140.0732 cm^3
• 极化性: 48.30505 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7