3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 459486
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: n1[nH]c2c(c1CCC(=O)NCc1cc(C(F)(F)F)ccc1)CCCC2
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)13-5-3-4-12(10-13)11-22-17(25)9-8-16-14-6-1-2-7-15(14)23-24-16/h3-5,10H,1-2,6-9,11H2,(H,22,25)(H,23,24)
• InChIKey: UGJRKPJSLMDKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.89465
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4688714
• LogD (pH = 7.4): 3.469063
• Log P: 3.4690657
• 摩尔折射率: 90.0491 cm^3
• 极化性: 32.85019 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.51
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6