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

• ChemBase编号: 438401
• 分子式: C19H25ClN4S
• 平均质量: 376.9466
• 单一同位素质量: 376.1488455
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(CC1CC=CCC1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)CC1CCC=CC1
• InChI: InChI=1S/C19H25ClN4S/c1-23(12-15-8-4-3-5-9-15)13-18-21-22-19(24(18)2)25-14-16-10-6-7-11-17(16)20/h3-4,6-7,10-11,15H,5,8-9,12-14H2,1-2H3
• InChIKey: GWSQNOKGUAGXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](cyclohex-3-en-1-ylmethyl)methylamine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](cyclohex-3-en-1-ylmethyl)methylamine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(3-cyclohexen-1-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4378533
• LogD (pH = 7.4): 4.0721993
• Log P: 4.422132
• 摩尔折射率: 110.5558 cm^3
• 极化性: 41.522804 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.16
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7