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

• ChemBase编号: 740269
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(n(c(nn1)C1CN(Cc2cnccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccnc1)Cn1cccn1
• InChI: InChI=1S/C18H23N7/c1-23-17(14-25-10-4-8-20-25)21-22-18(23)16-6-3-9-24(13-16)12-15-5-2-7-19-11-15/h2,4-5,7-8,10-11,16H,3,6,9,12-14H2,1H3
• InChIKey: QRPSPSJSURGAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-({3-[4-methyl-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): -2.2073286
• LogD (pH = 7.4): -0.44589555
• Log P: 0.61589855
• 摩尔折射率: 109.4374 cm^3
• 极化性: 36.649055 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.37
• LOG S: 0.33
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5