3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}propanamide

• ChemBase编号: 762542
• 分子式: C23H29FN6O2S
• 平均质量: 472.5787632
• 单一同位素质量: 472.20567342
• SMILES: n1(c(nnc1CCNC(=O)CCn1nc(cc1C)C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C23H29FN6O2S/c1-16-14-17(2)29(28-16)12-10-22(31)25-11-9-21-26-27-23(33-15-18-6-5-13-32-18)30(21)20-8-4-3-7-19(20)24/h3-4,7-8,14,18H,5-6,9-13,15H2,1-2H3,(H,25,31)
• InChIKey: DTZUZIMULSIWEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.755454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3121483
• LogD (pH = 7.4): 2.315166
• Log P: 2.3152046
• 摩尔折射率: 149.9156 cm^3
• 极化性: 48.815224 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.27
• LOG S: -7.3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 10