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

• ChemBase编号: 509742
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccnc1N)Cn1cncc1
• InChI: InChI=1S/C19H26N8/c1-2-27-17(13-26-11-8-21-14-26)23-24-19(27)15-5-9-25(10-6-15)12-16-4-3-7-22-18(16)20/h3-4,7-8,11,14-15H,2,5-6,9-10,12-13H2,1H3,(H2,20,22)
• InChIKey: JAIHNYSBDQBOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-ethyl-5-(1H-imidazol-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-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({4-[4-ethyl-5-(1H-imidazol-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8250055
• LogD (pH = 7.4): -0.5482344
• Log P: 0.25967658
• 摩尔折射率: 108.302 cm^3
• 极化性: 39.640545 Å^3
• 极化表面积: 90.68 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.44
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 6