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

• ChemBase编号: 345600
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ncc2)N)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(n1)N)Cn1cccn1
• InChI: InChI=1S/C17H23N9/c1-2-26-15(12-25-9-3-7-20-25)22-23-16(26)13-5-10-24(11-6-13)14-4-8-19-17(18)21-14/h3-4,7-9,13H,2,5-6,10-12H2,1H3,(H2,18,19,21)
• InChIKey: VDHCMCYNFOKZFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831333
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.59587204
• LogD (pH = 7.4): 0.47303084
• Log P: 0.7219258
• 摩尔折射率: 114.007 cm^3
• 极化性: 36.543854 Å^3
• 极化表面积: 103.57 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: 1
• Log P: 0.66
• LOG S: -2.34
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 5