(1H-indazol-3-ylmethyl)(methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 766834
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1c(c2c([nH]1)cccc2)CN(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1cccc2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H21N5/c1-12(2)21-10-13(8-17-21)9-20(3)11-16-14-6-4-5-7-15(14)18-19-16/h4-8,10,12H,9,11H2,1-3H3,(H,18,19)
• InChIKey: XHBNJYDEAUGEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indazol-3-ylmethyl)(methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: (1H-indazol-3-ylmethyl)[(1-isopropylpyrazol-4-yl)methyl]methylamine
• 别名: (1H-indazol-3-ylmethyl)[(1-isopropyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 11.618841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8653237
• LogD (pH = 7.4): 2.1338797
• Log P: 2.2448926
• 摩尔折射率: 96.777 cm^3
• 极化性: 33.563347 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: 2.18
• LOG S: -3.08
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4