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

• ChemBase编号: 568680
• 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(Cc2cc(ccc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C22H28N6/c1-17-4-2-5-18(14-17)15-26-12-8-19(9-13-26)22-25-24-21(28(22)20-6-7-20)16-27-11-3-10-23-27/h2-5,10-11,14,19-20H,6-9,12-13,15-16H2,1H3
• InChIKey: PJMSVMJBOCPJJD-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-[(3-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylphenyl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4877595
• LogD (pH = 7.4): 1.1524824
• Log P: 2.6566494
• 摩尔折射率: 124.0007 cm^3
• 极化性: 42.266983 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: 2.2
• LOG S: -2.82
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6