N-(1-benzylpyrrolidin-3-yl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 656187
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c2nnc(NC3CN(Cc4ccccc4)CC3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H22N6/c1-24-12-10-20-19(24)17-7-8-18(23-22-17)21-16-9-11-25(14-16)13-15-5-3-2-4-6-15/h2-8,10,12,16H,9,11,13-14H2,1H3,(H,21,23)
• InChIKey: KQFSKFNIWAHPLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.149426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9022351
• LogD (pH = 7.4): 0.8312902
• Log P: 2.0501852
• 摩尔折射率: 112.0511 cm^3
• 极化性: 38.14251 Å^3
• 极化表面积: 58.87 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: 1.75
• LOG S: -2.12
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5