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

• ChemBase编号: 320210
• 分子式: C26H27FN4OS
• 平均质量: 462.5821832
• 单一同位素质量: 462.18896072
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1c2c(c(cc1)OC)cccc2)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1ccc(c2c1cccc2)OC)C
• InChI: InChI=1S/C26H27FN4OS/c1-4-14-31-25(28-29-26(31)33-18-19-8-7-9-21(27)15-19)17-30(2)16-20-12-13-24(32-3)23-11-6-5-10-22(20)23/h4-13,15H,1,14,16-18H2,2-3H3
• InChIKey: UTQFRTJQBVIUOS-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][(4-methoxynaphthalen-1-yl)methyl]methylamine
• IUPAC传统名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl][(4-methoxynaphthalen-1-yl)methyl]methylamine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)[(4-methoxy-1-naphthyl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.229177
• LogD (pH = 7.4): 5.4091315
• Log P: 5.495956
• 摩尔折射率: 135.7945 cm^3
• 极化性: 52.37978 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -6.13
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9