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

• ChemBase编号: 865516
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: n1(c(nnc1C1CCN(Cc2c(n(nc2)C)C)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cnn(c1C)C)CN1CCCCC1
• InChI: InChI=1S/C20H33N7/c1-16-18(13-21-25(16)3)14-27-11-7-17(8-12-27)20-23-22-19(24(20)2)15-26-9-5-4-6-10-26/h13,17H,4-12,14-15H2,1-3H3
• InChIKey: LHAWBAGMYJNLED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1963084
• LogD (pH = 7.4): -0.105135046
• Log P: 0.94451463
• 摩尔折射率: 122.9701 cm^3
• 极化性: 41.560482 Å^3
• 极化表面积: 55.01 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: 0
• Log P: 1.32
• LOG S: -2.03
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5