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

• ChemBase编号: 440310
• 分子式: C15H25N7
• 平均质量: 303.4059
• 单一同位素质量: 303.21714384
• SMILES: c1(n(nc(c1)C)C)CN1CCC(Cn2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1cc(nn1C)C
• InChI: InChI=1S/C15H25N7/c1-12-7-15(20(2)18-12)11-21-5-3-13(4-6-21)9-22-10-14(8-16)17-19-22/h7,10,13H,3-6,8-9,11,16H2,1-2H3
• InChIKey: MQFLJHJGSJUYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(1,3-dimethyl-1H-pyrazol-5-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): -5.1284757
• LogD (pH = 7.4): -1.6974921
• Log P: -0.0814183
• 摩尔折射率: 109.5237 cm^3
• 极化性: 33.15746 Å^3
• 极化表面积: 77.79 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: -0.73
• LOG S: -1.09
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 5