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

• ChemBase编号: 713335
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(c(n(nc1)C)c1ccccc1)CN1CCC(Cn2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1cnn(c1c1ccccc1)C
• InChI: InChI=1S/C20H27N7/c1-25-20(17-5-3-2-4-6-17)18(12-22-25)14-26-9-7-16(8-10-26)13-27-15-19(11-21)23-24-27/h2-6,12,15-16H,7-11,13-14,21H2,1H3
• InChIKey: FYNFUTMGWGUSCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2083216
• LogD (pH = 7.4): -0.86853325
• Log P: 1.4344369
• 摩尔折射率: 130.0684 cm^3
• 极化性: 42.351818 Å^3
• 极化表面积: 77.79 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: 0.8
• LOG S: -1.54
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6