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

• ChemBase编号: 573161
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(c(n(nc1C)C)C)CN(CCc1n[nH]c2c1cccc2)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)CCc1n[nH]c2c1cccc2
• InChI: InChI=1S/C17H23N5/c1-12-15(13(2)22(4)20-12)11-21(3)10-9-17-14-7-5-6-8-16(14)18-19-17/h5-8H,9-11H2,1-4H3,(H,18,19)
• InChIKey: GWBCBGXRGMGJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8562471
• LogD (pH = 7.4): 0.89090794
• Log P: 2.0394537
• 摩尔折射率: 102.0502 cm^3
• 极化性: 35.164333 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.6
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5