1-(3-methoxypropyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 627633
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCOC)C)Cn1nccc1
• Canonical SMILES: COCCCN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C16H26N6O/c1-20-15(13-22-9-3-7-17-22)18-19-16(20)14-5-10-21(11-6-14)8-4-12-23-2/h3,7,9,14H,4-6,8,10-13H2,1-2H3
• InChIKey: KSQUVXWILHRUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(3-methoxypropyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-methoxypropyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2363787
• LogD (pH = 7.4): -1.6435235
• Log P: -0.03382539
• 摩尔折射率: 103.0446 cm^3
• 极化性: 34.184937 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.99
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7