4-[1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]pyridazine

• ChemBase编号: 691508
• 分子式: C16H14ClN5O
• 平均质量: 327.76826
• 单一同位素质量: 327.08868777
• SMILES: n1(c(nc(n1)C1CC1)c1cnncc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1c1ccnnc1)C1CC1)Cl
• InChI: InChI=1S/C16H14ClN5O/c1-23-14-5-4-12(17)8-13(14)22-16(11-6-7-18-19-9-11)20-15(21-22)10-2-3-10/h4-10H,2-3H2,1H3
• InChIKey: JAJCUNLQXAKURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]pyridazine
• IUPAC传统名: 4-[2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]pyridazine
• 别名: 4-[1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6019573
• LogD (pH = 7.4): 2.6019888
• Log P: 2.6019893
• 摩尔折射率: 99.6934 cm^3
• 极化性: 34.117603 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.76
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4