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

• ChemBase编号: 535764
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: n1nc(c2ccc(c3[nH]ncc3)cc2)ccc1N(C)C
• Canonical SMILES: CN(c1ccc(nn1)c1ccc(cc1)c1ccn[nH]1)C
• InChI: InChI=1S/C15H15N5/c1-20(2)15-8-7-13(18-19-15)11-3-5-12(6-4-11)14-9-10-16-17-14/h3-10H,1-2H3,(H,16,17)
• InChIKey: PAMZBZAYUZDVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[4-(1H-pyrazol-5-yl)phenyl]pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-[4-(2H-pyrazol-3-yl)phenyl]pyridazin-3-amine
• 别名: N,N-dimethyl-6-[4-(1H-pyrazol-5-yl)phenyl]-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 11.914947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3760993
• LogD (pH = 7.4): 2.3826933
• Log P: 2.382791
• 摩尔折射率: 81.9718 cm^3
• 极化性: 32.14101 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3