methyl[(5-methyl-1H-indazol-3-yl)methyl][2-(1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 663142
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(n[nH]c2c1cc(cc2)C)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1cc(C)cc2)CCc1c[nH]nc1
• InChI: InChI=1S/C15H19N5/c1-11-3-4-14-13(7-11)15(19-18-14)10-20(2)6-5-12-8-16-17-9-12/h3-4,7-9H,5-6,10H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: FAWINWAYKUOPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-indazol-3-yl)methyl][2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: methyl[(5-methyl-1H-indazol-3-yl)methyl][2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-methyl-N-[(5-methyl-1H-indazol-3-yl)methyl]-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.972078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47036204
• LogD (pH = 7.4): 1.3036975
• Log P: 2.149916
• 摩尔折射率: 82.1898 cm^3
• 极化性: 31.642622 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.69
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5