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

• ChemBase编号: 558885
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncccc2C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ncccc1C)Cn1cccn1
• InChI: InChI=1S/C20H27N7/c1-3-27-19(15-26-11-5-10-22-26)23-24-20(27)17-7-12-25(13-8-17)14-18-16(2)6-4-9-21-18/h4-6,9-11,17H,3,7-8,12-15H2,1-2H3
• InChIKey: PKEOWHXSPJWQBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7459946
• LogD (pH = 7.4): 0.9512901
• Log P: 1.4116923
• 摩尔折射率: 118.859 cm^3
• 极化性: 40.25514 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 1.26
• LOG S: -0.63
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6