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

• ChemBase编号: 553630
• 分子式: C14H17N5OS2
• 平均质量: 335.44768
• 单一同位素质量: 335.08745219
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C14H17N5OS2/c1-10(13-15-6-7-21-13)18(2)8-11-4-5-12(20-11)22-14-17-16-9-19(14)3/h4-7,9-10H,8H2,1-3H3
• InChIKey: DOLVIBCNYFTKJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1687318
• LogD (pH = 7.4): 2.0669734
• Log P: 2.1071308
• 摩尔折射率: 90.1119 cm^3
• 极化性: 33.855362 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.15
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6