ethyl 5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 551218
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1c(nn(c1)C)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cn(nc1C)C)CC(C)C
• InChI: InChI=1S/C19H29N5O2/c1-6-26-19(25)18-16-12-23(11-15-10-22(5)20-14(15)4)8-7-17(16)24(21-18)9-13(2)3/h10,13H,6-9,11-12H2,1-5H3
• InChIKey: OFYJOKSMCMXZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4610347
• LogD (pH = 7.4): 2.1271977
• Log P: 2.1478326
• 摩尔折射率: 125.0552 cm^3
• 极化性: 38.710938 Å^3
• 极化表面积: 65.18 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: 7
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.23
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4