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

• ChemBase编号: 335006
• 分子式: C26H31N5OS
• 平均质量: 461.62224
• 单一同位素质量: 461.22493164
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1[nH]c2c(c1)cccc2)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H31N5OS/c1-19-8-3-4-10-21(19)18-33-26-29-28-25(31(26)16-23-11-7-13-32-23)17-30(2)15-22-14-20-9-5-6-12-24(20)27-22/h3-6,8-10,12,14,23,27H,7,11,13,15-18H2,1-2H3
• InChIKey: BJHFZTVZYFMIPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.075015
• LogD (pH = 7.4): 4.7215233
• Log P: 4.7409725
• 摩尔折射率: 137.7619 cm^3
• 极化性: 53.49933 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 2.78
• LOG S: -6.12
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 9