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

• ChemBase编号: 688340
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CC(Cn2nnc(c2)CN)CCC1
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C20H27N7/c1-16-18(14-27(23-16)20-7-3-2-4-8-20)13-25-9-5-6-17(11-25)12-26-15-19(10-21)22-24-26/h2-4,7-8,14-15,17H,5-6,9-13,21H2,1H3
• InChIKey: LMGGDFZVPCFTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-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): -3.7702055
• LogD (pH = 7.4): -0.3704305
• Log P: 1.6980958
• 摩尔折射率: 119.0057 cm^3
• 极化性: 41.66936 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: 1.57
• LOG S: -2.2
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6