[(3-ethyl-1-methyl-1H-pyrazol-5-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 642313
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(n(nc(c1)CC)C)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CCc1cc(n(n1)C)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H25N5/c1-4-12-9-13(21(3)19-12)10-20(2)11-16-14-7-5-6-8-15(14)17-18-16/h9H,4-8,10-11H2,1-3H3,(H,17,18)
• InChIKey: NJCQHZPYOSZBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1-methyl-1H-pyrazol-5-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: [(5-ethyl-2-methylpyrazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7568015
• LogD (pH = 7.4): 2.4015472
• Log P: 2.4208868
• 摩尔折射率: 97.8915 cm^3
• 极化性: 32.42628 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: 1.87
• LOG S: -3.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4