6-(3-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylpyridazin-3-amine

• ChemBase编号: 611163
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(nnc(o1)Cn1nc(cc1)c1cc(c2nnc(N(C)C)cc2)ccc1)C1CC1
• Canonical SMILES: CN(c1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1nnc(o1)C1CC1)C
• InChI: InChI=1S/C21H21N7O/c1-27(2)19-9-8-17(22-23-19)15-4-3-5-16(12-15)18-10-11-28(26-18)13-20-24-25-21(29-20)14-6-7-14/h3-5,8-12,14H,6-7,13H2,1-2H3
• InChIKey: YAAIVWLCHJCERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylpyridazin-3-amine
• IUPAC传统名: 6-(3-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-3-yl}phenyl)-N,N-dimethylpyridazin-3-amine
• 别名: 6-(3-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethyl-3-pyridazinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6477096
• LogD (pH = 7.4): 2.6541734
• Log P: 2.6542566
• 摩尔折射率: 123.6434 cm^3
• 极化性: 43.253063 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.18
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6