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

• ChemBase编号: 405371
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(n(c(nn1)C1CCN(Cc2ccc(cc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C22H28N6/c1-17-3-5-18(6-4-17)15-26-13-9-19(10-14-26)22-25-24-21(28(22)20-7-8-20)16-27-12-2-11-23-27/h2-6,11-12,19-20H,7-10,13-16H2,1H3
• InChIKey: FKWCWGCSDQXEKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4260669
• LogD (pH = 7.4): 1.2524979
• Log P: 2.6566494
• 摩尔折射率: 124.0007 cm^3
• 极化性: 42.26695 Å^3

Provided by Chembridge

• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.82