N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 692644
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n1(nc(cc1C)C)CC(Nc1nnc(c2n(ccn2)C)cc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C16H21N7/c1-11-9-13(3)23(21-11)10-12(2)18-15-6-5-14(19-20-15)16-17-7-8-22(16)4/h5-9,12H,10H2,1-4H3,(H,18,20)
• InChIKey: LKHQCOBUWCYAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.095572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3308467
• LogD (pH = 7.4): 1.3358887
• Log P: 1.3359531
• 摩尔折射率: 114.0052 cm^3
• 极化性: 33.904167 Å^3
• 极化表面积: 73.45 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: 1.58
• LOG S: -2.82
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5