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

• ChemBase编号: 459138
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(n(c(nn1)C1CCN(Cc2ccncc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccncc1)Cn1cccn1
• InChI: InChI=1S/C19H25N7/c1-2-26-18(15-25-11-3-8-21-25)22-23-19(26)17-6-12-24(13-7-17)14-16-4-9-20-10-5-16/h3-5,8-11,17H,2,6-7,12-15H2,1H3
• InChIKey: ZLXYYVRFTCLXBL-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}methyl)pyridine
• IUPAC传统名: 4-({4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 4-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8859543
• LogD (pH = 7.4): -0.11065259
• Log P: 0.81679904
• 摩尔折射率: 114.34 cm^3
• 极化性: 38.489388 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: 0.8
• LOG S: -0.14
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6