2-methyl-6-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 551894
• 分子式: C26H32N6O4
• 平均质量: 492.57008
• 单一同位素质量: 492.24850353
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)C1=NN(C(=O)CC1)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H32N6O4/c1-29-23(33)10-9-21(27-29)25(34)31-13-11-22-20(18-31)24(26(35)30-14-16-36-17-15-30)28-32(22)12-5-8-19-6-3-2-4-7-19/h2-4,6-7H,5,8-18H2,1H3
• InChIKey: GBOGRAWCNQMBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5-dihydropyridazin-3-one
• 别名: 2-methyl-6-{[3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2079461
• LogD (pH = 7.4): 1.2079468
• Log P: 1.2079468
• 摩尔折射率: 146.031 cm^3
• 极化性: 50.586773 Å^3
• 极化表面积: 100.34 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: 7
• 质子供体: 0
• Log P: 1.87
• LOG S: -4.98
• 极化表面积: 100.34 Å^2
• 可自由旋转的化学键: 6