ethyl 5-[3,5-bis(trifluoromethyl)benzoyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 584556
• 分子式: C21H19F6N3O3
• 平均质量: 475.3842792
• 单一同位素质量: 475.1330608
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C21H19F6N3O3/c1-3-6-30-16-5-7-29(11-15(16)17(28-30)19(32)33-4-2)18(31)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h3,8-10H,1,4-7,11H2,2H3
• InChIKey: UGRCNXSAKXUHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3,5-bis(trifluoromethyl)benzoyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3,5-bis(trifluoromethyl)benzoyl]-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[3,5-bis(trifluoromethyl)benzoyl]-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): 4.1878414
• LogD (pH = 7.4): 4.1878414
• Log P: 4.1878414
• 摩尔折射率: 119.2553 cm^3
• 极化性: 38.47962 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -7.9
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4