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

• ChemBase编号: 486090
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(nc(nn1Cc1ccccc1)CC1CCN(CC1)C)Cn1nc(cc1C)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1nc(cc1C)C)Cc1ccccc1
• InChI: InChI=1S/C22H30N6/c1-17-13-18(2)27(24-17)16-22-23-21(14-19-9-11-26(3)12-10-19)25-28(22)15-20-7-5-4-6-8-20/h4-8,13,19H,9-12,14-16H2,1-3H3
• InChIKey: PMVMZSVRHYOEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-benzyl-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({1-benzyl-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({1-benzyl-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-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): -0.10044164
• LogD (pH = 7.4): 1.5879999
• Log P: 3.1188974
• 摩尔折射率: 136.2581 cm^3
• 极化性: 42.90534 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.81
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6