3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-6-phenylpyridazine

• ChemBase编号: 345310
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1(nc(cc1C)C)C1CN(c2nnc(cc2)c2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-14-12-15(2)24(22-14)17-10-11-23(13-17)19-9-8-18(20-21-19)16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3
• InChIKey: YIKPLUXTGXCDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-6-phenylpyridazine
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6-phenylpyridazine
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-6-phenylpyridazine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.54
• LOG S: -3.7
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.0118313
• LogD (pH = 7.4): 3.0199902
• Log P: 3.0200949
• 摩尔折射率: 108.5709 cm^3
• 极化性: 37.13888 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0