[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](furan-3-ylmethyl)methylamine

• ChemBase编号: 433147
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1cocc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1ccoc1)C
• InChI: InChI=1S/C19H21FN4OS/c1-3-8-24-18(12-23(2)11-16-7-9-25-13-16)21-22-19(24)26-14-15-5-4-6-17(20)10-15/h3-7,9-10,13H,1,8,11-12,14H2,2H3
• InChIKey: QWGPTXBFNQRROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](furan-3-ylmethyl)methylamine
• IUPAC传统名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](furan-3-ylmethyl)methylamine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(3-furylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3572595
• LogD (pH = 7.4): 3.7946599
• Log P: 3.8043962
• 摩尔折射率: 105.3945 cm^3
• 极化性: 39.214603 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.84
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9