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

• ChemBase编号: 669606
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc(nc1C)C)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1nc(nc1C)C)CC1CC1
• InChI: InChI=1S/C19H26N6O3/c1-4-28-19(27)18-15-10-23(17(26)11-24-13(3)20-12(2)21-24)8-7-16(15)25(22-18)9-14-5-6-14/h14H,4-11H2,1-3H3
• InChIKey: KUOFBLOSSFTTGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51646566
• LogD (pH = 7.4): 0.51725405
• Log P: 0.5172641
• 摩尔折射率: 126.0582 cm^3
• 极化性: 38.7827 Å^3
• 极化表面积: 95.14 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: 8
• 质子供体: 0
• Log P: 1.14
• LOG S: -4.34
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 5