(2-{3-[3-(6-methoxypyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 824404
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(ccn1CCN(C)C)c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)CCN(C)C
• InChI: InChI=1S/C18H21N5O/c1-22(2)11-12-23-10-9-17(21-23)15-6-4-5-14(13-15)16-7-8-18(24-3)20-19-16/h4-10,13H,11-12H2,1-3H3
• InChIKey: KXMJOSRCLBCUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[3-(6-methoxypyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{3-[3-(6-methoxypyridazin-3-yl)phenyl]pyrazol-1-yl}ethyl)dimethylamine
• 别名: (2-{3-[3-(6-methoxy-3-pyridazinyl)phenyl]-1H-pyrazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30122188
• LogD (pH = 7.4): 1.403749
• Log P: 2.7252457
• 摩尔折射率: 106.992 cm^3
• 极化性: 38.64576 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.7
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6