methyl[(1-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 692541
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CNC)CC2)n(ncc1)C
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C15H23N7O/c1-16-9-13-11-22(19-18-13)10-12-4-7-21(8-5-12)15(23)14-3-6-17-20(14)2/h3,6,11-12,16H,4-5,7-10H2,1-2H3
• InChIKey: DQLJYUSASZWIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-{[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]amine
• 别名: N-methyl-1-[1-({1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}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): -2.893808
• LogD (pH = 7.4): -1.1595559
• Log P: -0.42361242
• 摩尔折射率: 110.0359 cm^3
• 极化性: 32.750446 Å^3
• 极化表面积: 80.87 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: -1.44
• LOG S: -1.6
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5