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

• ChemBase编号: 828079
• 分子式: C20H26N6OS2
• 平均质量: 430.59004
• 单一同位素质量: 430.16095148
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1n(c2nccs2)ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C20H26N6OS2/c1-3-9-26-18(22-23-20(26)29-15-17-7-5-11-27-17)14-24(2)13-16-6-4-10-25(16)19-21-8-12-28-19/h3-4,6,8,10,12,17H,1,5,7,9,11,13-15H2,2H3
• InChIKey: AMRKKCNHKQBTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-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-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: ({4-allyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.658607
• LogD (pH = 7.4): 3.2669463
• Log P: 3.2842197
• 摩尔折射率: 130.7724 cm^3
• 极化性: 45.5297 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: 1.06
• LOG S: -4.73
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 10