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

• ChemBase编号: 435649
• 分子式: C22H27FN6O2S
• 平均质量: 458.5521832
• 单一同位素质量: 458.19002335
• SMILES: n1(c(nnc1CCNC(=O)CCn1nc(cc1)C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C22H27FN6O2S/c1-16-9-12-28(27-16)13-10-21(30)24-11-8-20-25-26-22(32-15-17-5-4-14-31-17)29(20)19-7-3-2-6-18(19)23/h2-3,6-7,9,12,17H,4-5,8,10-11,13-15H2,1H3,(H,24,30)
• InChIKey: VHXOEZBNYGAQKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.114543
• LogD (pH = 7.4): 2.1156294
• Log P: 2.1156433
• 摩尔折射率: 144.7659 cm^3
• 极化性: 47.057125 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: 1.0
• LOG S: -6.66
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 10