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

• ChemBase编号: 405863
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1CO)C1CCN(Cc2cc(n3nc(cc3C)C)ccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N6O/c1-15-11-16(2)27(24-15)19-6-4-5-17(12-19)13-26-9-7-18(8-10-26)21-23-22-20(14-28)25(21)3/h4-6,11-12,18,28H,7-10,13-14H2,1-3H3
• InChIKey: ZKOSJKUQQTVPTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8711624
• LogD (pH = 7.4): -0.17327777
• Log P: 1.1747305
• 摩尔折射率: 113.1511 cm^3
• 极化性: 42.442135 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.41
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5