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

• ChemBase编号: 356683
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(cc1)C)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(o1)C)CC1CC1
• InChI: InChI=1S/C19H25N3O3/c1-3-24-19(23)18-16-12-21(11-15-7-4-13(2)25-15)9-8-17(16)22(20-18)10-14-5-6-14/h4,7,14H,3,5-6,8-12H2,1-2H3
• InChIKey: RYKJNYCDCQXSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6133128
• LogD (pH = 7.4): 2.3586128
• Log P: 2.3846843
• 摩尔折射率: 107.2987 cm^3
• 极化性: 36.28999 Å^3
• 极化表面积: 60.5 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: 0
• Log P: 3.45
• LOG S: -4.13
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5