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

• ChemBase编号: 547338
• 分子式: C19H23FN4O2S
• 平均质量: 390.4749232
• 单一同位素质量: 390.15257522
• SMILES: n1(c(nnc1CCNC(=O)C1CC1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1CC1)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C19H23FN4O2S/c20-15-5-1-2-6-16(15)24-17(9-10-21-18(25)13-7-8-13)22-23-19(24)27-12-14-4-3-11-26-14/h1-2,5-6,13-14H,3-4,7-12H2,(H,21,25)
• InChIKey: NOVRWHQVKGLMLU-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}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}cyclopropanecarboxamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.667256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4245963
• LogD (pH = 7.4): 2.4246213
• Log P: 2.4246218
• 摩尔折射率: 114.4719 cm^3
• 极化性: 40.00067 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -5.47
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8