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

• ChemBase编号: 486988
• 分子式: C27H32N6OS
• 平均质量: 488.64758
• 单一同位素质量: 488.23583067
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1n(c2ncccc2)ccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cccn1c1ccccn1)Cc1nnc(n1CC1CCCO1)SCc1ccccc1C
• InChI: InChI=1S/C27H32N6OS/c1-21-9-3-4-10-22(21)20-35-27-30-29-26(33(27)18-24-12-8-16-34-24)19-31(2)17-23-11-7-15-32(23)25-13-5-6-14-28-25/h3-7,9-11,13-15,24H,8,12,16-20H2,1-2H3
• InChIKey: FOVCPJFBVVBREZ-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]{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-methyl-1-[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3373003
• LogD (pH = 7.4): 4.962496
• Log P: 4.980514
• 摩尔折射率: 154.5844 cm^3
• 极化性: 54.680946 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.52
• LOG S: -5.59
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 10