6-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyridazin-3-amine

• ChemBase编号: 837644
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1[nH]c(c2c1CCCC2)CCNc1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C14H19N5/c1-10-6-7-14(19-16-10)15-9-8-13-11-4-2-3-5-12(11)17-18-13/h6-7H,2-5,8-9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: ZWQVVABVFFQZHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.168201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2697753
• LogD (pH = 7.4): 1.3086804
• Log P: 1.3091974
• 摩尔折射率: 78.9645 cm^3
• 极化性: 27.933847 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 1.8
• LOG S: -2.62
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4