4-[1-benzyl-5-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 784236
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)C1C(C1(C)C)(C)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H34N4O3/c1-25(2)22(26(25,3)4)24(32)29-11-10-20-19(17-29)21(23(31)28-12-14-33-15-13-28)27-30(20)16-18-8-6-5-7-9-18/h5-9,22H,10-17H2,1-4H3
• InChIKey: HHIXIABIGCRLAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4443278
• LogD (pH = 7.4): 2.4443293
• Log P: 2.4443293
• 摩尔折射率: 138.7063 cm^3
• 极化性: 48.673424 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.19
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4