N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 778977
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1(ncc(c1)CNc1nnc(c2n(ccn2)C)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C19H19N7O/c1-25-9-8-20-19(25)17-6-7-18(24-23-17)21-11-14-12-22-26(13-14)15-4-3-5-16(10-15)27-2/h3-10,12-13H,11H2,1-2H3,(H,21,24)
• InChIKey: UADZMXOCSHCUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.993793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0093112
• LogD (pH = 7.4): 2.0114586
• Log P: 2.011486
• 摩尔折射率: 116.2903 cm^3
• 极化性: 39.560562 Å^3
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.04
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6