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

• ChemBase编号: 577701
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: n1[nH]c(c(c1C)CCCNc1nnc(cc1)C)C
• Canonical SMILES: Cc1ccc(nn1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H19N5/c1-9-6-7-13(18-15-9)14-8-4-5-12-10(2)16-17-11(12)3/h6-7H,4-5,8H2,1-3H3,(H,14,18)(H,16,17)
• InChIKey: PJTNSAYHAVDWPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.41042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0254297
• LogD (pH = 7.4): 1.06668
• Log P: 1.0672277
• 摩尔折射率: 76.2604 cm^3
• 极化性: 26.821064 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 1.51
• LOG S: -2.28
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5