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

• ChemBase编号: 838001
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C13H16N6OS/c1-18(8-11-14-5-6-15-11)7-10-3-4-12(20-10)21-13-17-16-9-19(13)2/h3-6,9H,7-8H2,1-2H3,(H,14,15)
• InChIKey: UYTKRJARHVPLFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.103288606
• LogD (pH = 7.4): 0.7211282
• Log P: 0.76110363
• 摩尔折射率: 83.3644 cm^3
• 极化性: 31.039955 Å^3
• 极化表面积: 75.77 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: 1
• Log P: 1.12
• LOG S: -1.37
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6