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

• ChemBase编号: 854742
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCC(Cc2n(cnn2)C)CC1)C
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C18H26N8/c1-14-8-17(15(2)26(14)25-12-19-20-13-25)10-24-6-4-16(5-7-24)9-18-22-21-11-23(18)3/h8,11-13,16H,4-7,9-10H2,1-3H3
• InChIKey: BRIDUVIBIBDQEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.954515
• LogD (pH = 7.4): -2.2695007
• Log P: -0.88331145
• 摩尔折射率: 108.989 cm^3
• 极化性: 37.98069 Å^3
• 极化表面积: 69.59 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: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.1
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5