(3-{3-[3-(6-methoxypyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine

• ChemBase编号: 447190
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(ccn1CCCN(C)C)c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)CCCN(C)C
• InChI: InChI=1S/C19H23N5O/c1-23(2)11-5-12-24-13-10-18(22-24)16-7-4-6-15(14-16)17-8-9-19(25-3)21-20-17/h4,6-10,13-14H,5,11-12H2,1-3H3
• InChIKey: RZWNLXMUNUKQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{3-[3-(6-methoxypyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{3-[3-(6-methoxypyridazin-3-yl)phenyl]pyrazol-1-yl}propyl)dimethylamine
• 别名: (3-{3-[3-(6-methoxy-3-pyridazinyl)phenyl]-1H-pyrazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63024956
• LogD (pH = 7.4): 0.54659426
• Log P: 2.7852054
• 摩尔折射率: 111.8574 cm^3
• 极化性: 40.492535 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.98
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7