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

• ChemBase编号: 332741
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(C(c1ncccc1)C)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C17H22N6/c1-13-9-16(14(2)23(13)22-11-19-20-12-22)10-21(4)15(3)17-7-5-6-8-18-17/h5-9,11-12,15H,10H2,1-4H3
• InChIKey: WQXCBYUPFAXSIC-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)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4193513
• LogD (pH = 7.4): 0.20731692
• Log P: 0.5476026
• 摩尔折射率: 96.5367 cm^3
• 极化性: 34.654633 Å^3
• 极化表面积: 51.77 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: 2.27
• LOG S: -1.09
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5