3-methoxy-6-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazine

• ChemBase编号: 318844
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(ccn1CCC1N(CCC1)C)c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)CCC1CCCN1C
• InChI: InChI=1S/C21H25N5O/c1-25-12-4-7-18(25)10-13-26-14-11-20(24-26)17-6-3-5-16(15-17)19-8-9-21(27-2)23-22-19/h3,5-6,8-9,11,14-15,18H,4,7,10,12-13H2,1-2H3
• InChIKey: RFPJSABZOICOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-6-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazine
• IUPAC传统名: 3-methoxy-6-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazol-3-yl}phenyl)pyridazine
• 别名: 3-methoxy-6-(3-{1-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19680871
• LogD (pH = 7.4): 0.80866313
• Log P: 3.2507699
• 摩尔折射率: 119.0686 cm^3
• 极化性: 43.444706 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: 3.15
• LOG S: -3.53
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6