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

• ChemBase编号: 551323
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c(nc1C)CC)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1[nH]c(nc1C)CC)CC
• InChI: InChI=1S/C18H27N5O2/c1-5-16-19-12(4)14(20-16)11-22-9-8-15-13(10-22)17(18(24)25-7-3)21-23(15)6-2/h5-11H2,1-4H3,(H,19,20)
• InChIKey: PCCMKAVKJXKPTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13480717
• LogD (pH = 7.4): 1.3331443
• Log P: 1.4576089
• 摩尔折射率: 109.0561 cm^3
• 极化性: 36.887226 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 2.18
• LOG S: -4.41
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3