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

• ChemBase编号: 553845
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1c(O)cccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1ccccc1O)C
• InChI: InChI=1S/C19H26N4O2S/c1-3-10-23-18(13-22(2)12-15-7-4-5-9-17(15)24)20-21-19(23)26-14-16-8-6-11-25-16/h3-5,7,9,16,24H,1,6,8,10-14H2,2H3
• InChIKey: IJGTVLACDSRKHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.742108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5234022
• LogD (pH = 7.4): 2.651503
• Log P: 2.7560918
• 摩尔折射率: 108.4417 cm^3
• 极化性: 41.033566 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -3.45
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9