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

• ChemBase编号: 620169
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccc(o1)Sc1nncn1C)Cc1ccccn1)C
• InChI: InChI=1S/C18H23N5OS/c1-14(2)10-23(11-15-6-4-5-9-19-15)12-16-7-8-17(24-16)25-18-21-20-13-22(18)3/h4-9,13-14H,10-12H2,1-3H3
• InChIKey: DIECPFYQLBPJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(2-methylpropyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: ({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(2-methylpropyl)(pyridin-2-ylmethyl)amine
• 别名: 2-methyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0882169
• LogD (pH = 7.4): 2.6474054
• Log P: 2.9145098
• 摩尔折射率: 102.1477 cm^3
• 极化性: 38.820236 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8