[(2-chloro-6-fluorophenyl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 483318
• 分子式: C18H19ClFN5S
• 平均质量: 391.8933632
• 单一同位素质量: 391.10337253
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(F)cccc1Cl)C)C
• Canonical SMILES: CN(Cc1c(F)cccc1Cl)Cc1nnc(n1C)SCc1ccncc1
• InChI: InChI=1S/C18H19ClFN5S/c1-24(10-14-15(19)4-3-5-16(14)20)11-17-22-23-18(25(17)2)26-12-13-6-8-21-9-7-13/h3-9H,10-12H2,1-2H3
• InChIKey: JBOPQBGZHMVGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (2-chloro-6-fluorobenzyl)methyl({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.95
• 极化表面积: 46.84 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.15939
• LogD (pH = 7.4): 3.3169754
• Log P: 3.319273
• 摩尔折射率: 106.3663 cm^3
• 极化性: 39.82339 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7