methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 518140
• 分子式: C21H32N4OS
• 平均质量: 388.56998
• 单一同位素质量: 388.22968266
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(CC(C)C)C)CC1OCCC1
• Canonical SMILES: CC(CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C)C
• InChI: InChI=1S/C21H32N4OS/c1-16(2)12-24(4)14-20-22-23-21(25(20)13-19-10-7-11-26-19)27-15-18-9-6-5-8-17(18)3/h5-6,8-9,16,19H,7,10-15H2,1-4H3
• InChIKey: RPZMWXSRAXQHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl](2-methylpropyl)amine
• 别名: N,2-dimethyl-N-{[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4234254
• LogD (pH = 7.4): 3.9787939
• Log P: 4.242039
• 摩尔折射率: 115.9295 cm^3
• 极化性: 44.201355 Å^3
• 极化表面积: 43.18 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: 2.87
• LOG S: -4.4
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8