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

• ChemBase编号: 684180
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(nccc2)N)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccnc1N)Cn1cncn1
• InChI: InChI=1S/C18H25N9/c1-2-27-16(11-26-13-20-12-22-26)23-24-18(27)14-5-8-25(9-6-14)10-15-4-3-7-21-17(15)19/h3-4,7,12-14H,2,5-6,8-11H2,1H3,(H2,19,21)
• InChIKey: SFHSXSTYUOOWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.658915
• LogD (pH = 7.4): -0.84584147
• Log P: -0.10418904
• 摩尔折射率: 118.528 cm^3
• 极化性: 38.766403 Å^3
• 极化表面积: 103.57 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: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.89
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 6