5-[3,5-bis(trifluoromethyl)benzoyl]-1-(cyclopropylmethyl)-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 848155
• 分子式: C22H22F6N4O2
• 平均质量: 488.4260992
• 单一同位素质量: 488.16469528
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C22H22F6N4O2/c1-2-29-19(33)18-16-11-31(6-5-17(16)32(30-18)10-12-3-4-12)20(34)13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-9,12H,2-6,10-11H2,1H3,(H,29,33)
• InChIKey: SKTVVUZJDVSKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3,5-bis(trifluoromethyl)benzoyl]-1-(cyclopropylmethyl)-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3,5-bis(trifluoromethyl)benzoyl]-1-(cyclopropylmethyl)-N-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3,5-bis(trifluoromethyl)benzoyl]-1-(cyclopropylmethyl)-N-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5080078
• LogD (pH = 7.4): 3.5080082
• Log P: 3.5080085
• 摩尔折射率: 123.9844 cm^3
• 极化性: 39.993786 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -8.35
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4