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

• ChemBase编号: 388570
• 分子式: C22H28N4OS2
• 平均质量: 428.61392
• 单一同位素质量: 428.17045354
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1sccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1cccs1
• InChI: InChI=1S/C22H28N4OS2/c1-17-7-3-4-8-18(17)16-29-22-24-23-21(26(22)13-19-9-5-11-27-19)15-25(2)14-20-10-6-12-28-20/h3-4,6-8,10,12,19H,5,9,11,13-16H2,1-2H3
• InChIKey: QLKWJCBVKBMSII-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](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.785916
• LogD (pH = 7.4): 4.603072
• Log P: 4.635091
• 摩尔折射率: 123.6878 cm^3
• 极化性: 46.91658 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: 2.43
• LOG S: -4.97
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9