[(1,5-dimethyl-1H-indazol-3-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase编号: 648405
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1n(c2c(c1CNC(Cn1nc(cc1C)C)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(Cn1nc(cc1C)C)C)nn2C
• InChI: InChI=1S/C18H25N5/c1-12-6-7-18-16(8-12)17(21-22(18)5)10-19-14(3)11-23-15(4)9-13(2)20-23/h6-9,14,19H,10-11H2,1-5H3
• InChIKey: HLUCEZXLZQHMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-indazol-3-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [(1,5-dimethylindazol-3-yl)methyl][1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amine
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.017425565
• LogD (pH = 7.4): 1.7157186
• Log P: 2.5503132
• 摩尔折射率: 116.2085 cm^3
• 极化性: 36.931057 Å^3
• 极化表面积: 47.67 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: 1
• Log P: 2.69
• LOG S: -2.77
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5