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

• ChemBase编号: 711644
• 分子式: C25H30N6OS2
• 平均质量: 494.6753
• 单一同位素质量: 494.19225161
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1n(c2nccs2)ccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cccn1c1nccs1)Cc1nnc(n1CC1CCCO1)SCc1ccccc1C
• InChI: InChI=1S/C25H30N6OS2/c1-19-7-3-4-8-20(19)18-34-25-28-27-23(31(25)16-22-10-6-13-32-22)17-29(2)15-21-9-5-12-30(21)24-26-11-14-33-24/h3-5,7-9,11-12,14,22H,6,10,13,15-18H2,1-2H3
• InChIKey: DPQVQRNFWWJUJU-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-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-2-yl)-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): 4.3203526
• LogD (pH = 7.4): 4.929457
• Log P: 4.9467716
• 摩尔折射率: 151.1095 cm^3
• 极化性: 53.35498 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: 2.33
• LOG S: -6.26
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 10