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

• ChemBase编号: 655930
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1nc2c([nH]1)ccc(c2)C)C)C
• Canonical SMILES: CN(Cc1cc(n(c1C)n1cnnc1)C)Cc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C19H23N7/c1-13-5-6-17-18(7-13)23-19(22-17)10-24(4)9-16-8-14(2)26(15(16)3)25-11-20-21-12-25/h5-8,11-12H,9-10H2,1-4H3,(H,22,23)
• InChIKey: DBPDTZKJKLCXLS-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-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(methyl)[(5-methyl-1H-1,3-benzodiazol-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-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.750763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66170305
• LogD (pH = 7.4): 0.7918669
• Log P: 0.98788494
• 摩尔折射率: 108.0006 cm^3
• 极化性: 39.80112 Å^3
• 极化表面积: 67.56 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: 1
• Log P: 3.55
• LOG S: -3.77
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 5