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

• ChemBase编号: 515196
• 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(Cc1occc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1ccco1)C
• InChI: InChI=1S/C19H21FN4OS/c1-3-9-24-18(13-23(2)12-17-8-5-10-25-17)21-22-19(24)26-14-15-6-4-7-16(20)11-15/h3-8,10-11H,1,9,12-14H2,2H3
• InChIKey: QWRIFJBPSGSUBL-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-2-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-2-ylmethyl)methylamine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(2-furylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2728884
• LogD (pH = 7.4): 3.7145095
• Log P: 3.7243972
• 摩尔折射率: 105.272 cm^3
• 极化性: 39.21536 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: -4.36
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9