{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 845925
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1oc(cc1)C)C)C
• Canonical SMILES: CN(Cc1cc(n(c1C)n1cnnc1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C16H21N5O/c1-12-7-15(14(3)21(12)20-10-17-18-11-20)8-19(4)9-16-6-5-13(2)22-16/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: OTGPINIJGWDENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1243143
• LogD (pH = 7.4): -0.35679224
• Log P: 0.37484688
• 摩尔折射率: 92.2625 cm^3
• 极化性: 32.34423 Å^3
• 极化表面积: 52.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.97
• 极化表面积: 52.02 Å^2
• 可自由旋转的化学键: 5