3-methoxy-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazine

• ChemBase编号: 447197
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1n(ccc1c1cc(c2nnc(cc2)OC)ccc1)Cc1nc(sc1)C
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1csc(n1)C
• InChI: InChI=1S/C19H17N5OS/c1-13-20-16(12-26-13)11-24-9-8-18(23-24)15-5-3-4-14(10-15)17-6-7-19(25-2)22-21-17/h3-10,12H,11H2,1-2H3
• InChIKey: TZUCVRWXCDWJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazine
• IUPAC传统名: 3-methoxy-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyridazine
• 别名: 3-methoxy-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): 3.293338
• LogD (pH = 7.4): 3.2943902
• Log P: 3.2944036
• 摩尔折射率: 112.7124 cm^3
• 极化性: 40.663868 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5