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

• ChemBase编号: 771890
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: n1(c(nnc1SCC1OCCC1)CN(CC1CCCCC1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(CC1CCCCC1)C
• InChI: InChI=1S/C19H32N4OS/c1-3-11-23-18(14-22(2)13-16-8-5-4-6-9-16)20-21-19(23)25-15-17-10-7-12-24-17/h3,16-17H,1,4-15H2,2H3
• InChIKey: HMLBSAZPNALFHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5183563
• LogD (pH = 7.4): 3.1292589
• Log P: 3.4494672
• 摩尔折射率: 107.5932 cm^3
• 极化性: 41.15842 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.79
• LOG S: -3.99
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9