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

• ChemBase编号: 851063
• 分子式: C18H15N5S
• 平均质量: 333.4102
• 单一同位素质量: 333.10481651
• SMILES: n1n(ccc1c1cc(c2nnc(cc2)C)ccc1)Cc1ncsc1
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1cscn1
• InChI: InChI=1S/C18H15N5S/c1-13-5-6-17(21-20-13)14-3-2-4-15(9-14)18-7-8-23(22-18)10-16-11-24-12-19-16/h2-9,11-12H,10H2,1H3
• InChIKey: DBEHCXNHDZTRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazine
• IUPAC传统名: 3-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]phenyl}pyridazine
• 别名: 3-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-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): 2.8641841
• LogD (pH = 7.4): 2.865901
• Log P: 2.865923
• 摩尔折射率: 106.0865 cm^3
• 极化性: 38.16651 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: 2.19
• LOG S: -3.5
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4