N-(1H-indol-4-ylmethyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 622071
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c2nnc(NCc3c4c([nH]cc4)ccc3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H16N6/c1-23-10-9-19-17(23)15-5-6-16(22-21-15)20-11-12-3-2-4-14-13(12)7-8-18-14/h2-10,18H,11H2,1H3,(H,20,22)
• InChIKey: RLNFXNMHVDJAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-(1H-indol-4-ylmethyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.273989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1799562
• LogD (pH = 7.4): 2.1820738
• Log P: 2.1821008
• 摩尔折射率: 102.5519 cm^3
• 极化性: 35.198013 Å^3
• 极化表面积: 71.42 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: 1.82
• LOG S: -2.97
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4