4-methyl-1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentane-1,2-dione

• ChemBase编号: 316388
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)C(=O)CC(C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H34N4O4/c1-19(2)17-23(31)25(32)29-12-10-22-21(18-29)24(26(33)28-13-15-34-16-14-28)27-30(22)11-6-9-20-7-4-3-5-8-20/h3-5,7-8,19H,6,9-18H2,1-2H3
• InChIKey: VBLMLNLWUQHDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentane-1,2-dione
• IUPAC传统名: 4-methyl-1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentane-1,2-dione
• 别名: 4-methyl-1-[3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.944973
• LogD (pH = 7.4): 2.9449737
• Log P: 2.9449737
• 摩尔折射率: 141.7382 cm^3
• 极化性: 49.416283 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -4.83
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7