N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methylpyridazin-3-amine

• ChemBase编号: 530731
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1nnc(cc1)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1ccc(nn1)C)C)C
• InChI: InChI=1S/C14H21N5/c1-6-19-12(5)14(11(4)18-19)10(3)15-13-8-7-9(2)16-17-13/h7-8,10H,6H2,1-5H3,(H,15,17)
• InChIKey: RCECAKSHLOVFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methylpyridazin-3-amine
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-6-methylpyridazin-3-amine
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methyl-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 17.325247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1991781
• LogD (pH = 7.4): 1.2306423
• Log P: 1.2310569
• 摩尔折射率: 91.2878 cm^3
• 极化性: 28.654446 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.43
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4