3-methyl-6-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazine

• ChemBase编号: 573570
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: n1n(Cc2c(ncs2)C)ccc1c1cc(c2nnc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1scnc1C
• InChI: InChI=1S/C19H17N5S/c1-13-6-7-17(22-21-13)15-4-3-5-16(10-15)18-8-9-24(23-18)11-19-14(2)20-12-25-19/h3-10,12H,11H2,1-2H3
• InChIKey: BLURKGVFNPYIBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazine
• IUPAC传统名: 3-methyl-6-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl}phenyl)pyridazine
• 别名: 3-methyl-6-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.045982
• LogD (pH = 7.4): 3.0482318
• Log P: 3.0482605
• 摩尔折射率: 110.9843 cm^3
• 极化性: 39.93004 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.99
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4