{4-methyl-5-[(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methyl]-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 359158
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2c(cc(n3nccc3)cc2)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C21H28N6O/c1-16-12-19(27-9-3-8-22-27)5-4-18(16)14-26-10-6-17(7-11-26)13-20-23-24-21(15-28)25(20)2/h3-5,8-9,12,17,28H,6-7,10-11,13-15H2,1-2H3
• InChIKey: OBGUYXMAWGFXBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7610071
• LogD (pH = 7.4): -0.29906824
• Log P: 1.5458219
• 摩尔折射率: 113.0262 cm^3
• 极化性: 42.52417 Å^3
• 极化表面积: 72.0 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.79
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6