1,3-dimethyl-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 853824
• 分子式: C21H23F3N6O2S
• 平均质量: 480.5065296
• 单一同位素质量: 480.15552967
• SMILES: n1(c(nnc1CNC(=O)c1n(nc(c1)C)C)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1)C
• InChI: InChI=1S/C21H23F3N6O2S/c1-13-9-17(29(2)28-13)19(31)25-11-18-26-27-20(33-12-16-7-4-8-32-16)30(18)15-6-3-5-14(10-15)21(22,23)24/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3,(H,25,31)
• InChIKey: RBDBHIOPTUPIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.260678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4762273
• LogD (pH = 7.4): 2.4763634
• Log P: 2.476365
• 摩尔折射率: 142.1735 cm^3
• 极化性: 44.52884 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -7.79
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7