N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-phenylpyridazin-3-amine

• ChemBase编号: 646748
• 分子式: C19H16N6
• 平均质量: 328.37054
• 单一同位素质量: 328.14364454
• SMILES: n1(c2c(CNc3nnc(c4ccccc4)cc3)cccn2)cncc1
• Canonical SMILES: c1ccc(cc1)c1ccc(nn1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H16N6/c1-2-5-15(6-3-1)17-8-9-18(24-23-17)22-13-16-7-4-10-21-19(16)25-12-11-20-14-25/h1-12,14H,13H2,(H,22,24)
• InChIKey: YXLOSRVUKPDNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-phenylpyridazin-3-amine
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-6-phenylpyridazin-3-amine
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-phenylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.528616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2819378
• LogD (pH = 7.4): 2.7165709
• Log P: 2.7405374
• 摩尔折射率: 109.7535 cm^3
• 极化性: 37.608185 Å^3
• 极化表面积: 68.52 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: 1.72
• LOG S: -3.06
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5