2-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 353429
• 分子式: C19H15ClN6O
• 平均质量: 378.815
• 单一同位素质量: 378.09958681
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCn1nnc(c1)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnn(c1)CCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H15ClN6O/c20-18-8-6-15(12-21-18)17-13-25(24-22-17)10-11-26-19(27)9-7-16(23-26)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2
• InChIKey: NJQNSKVGSJGPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(6-chloropyridin-3-yl)-1,2,3-triazol-1-yl]ethyl}-6-phenylpyridazin-3-one
• 别名: 2-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-6-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0718863
• LogD (pH = 7.4): 3.071889
• Log P: 3.071889
• 摩尔折射率: 115.4229 cm^3
• 极化性: 39.84602 Å^3
• 极化表面积: 76.27 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: 1.56
• LOG S: -3.29
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 5