N,6-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridazin-3-amine

• ChemBase编号: 336273
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N1(CC(CN(c2nnc(cc2)C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C17H22N4/c1-14-8-9-17(19-18-14)20(2)12-15-10-11-21(13-15)16-6-4-3-5-7-16/h3-9,15H,10-13H2,1-2H3
• InChIKey: RQGOQOYLJVHFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridazin-3-amine
• IUPAC传统名: N,6-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridazin-3-amine
• 别名: N,6-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-3-pyridazinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3977432
• LogD (pH = 7.4): 2.5824413
• Log P: 2.58519
• 摩尔折射率: 89.1658 cm^3
• 极化性: 32.511032 Å^3
• 极化表面积: 32.26 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: 2
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.39
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4