4-({1-benzyl-5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 418873
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: n1c(n(nc1CC1CCN(CC1)C)Cc1ccccc1)CCn1nccc1C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCn1nccc1C)Cc1ccccc1
• InChI: InChI=1S/C22H30N6/c1-18-8-12-23-27(18)15-11-22-24-21(16-19-9-13-26(2)14-10-19)25-28(22)17-20-6-4-3-5-7-20/h3-8,12,19H,9-11,13-17H2,1-2H3
• InChIKey: YLUGAIMCZSJRNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1110008
• LogD (pH = 7.4): 1.5739573
• Log P: 3.10895
• 摩尔折射率: 136.366 cm^3
• 极化性: 42.90772 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.52
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7