6-methyl-2-{[3-(1-phenylcyclopropyl)-1-propyl-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 430050
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(n(n1)CCC)Cn1nc(ccc1=O)C)C1(CC1)c1ccccc1
• Canonical SMILES: CCCn1nc(nc1Cn1nc(C)ccc1=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-3-13-24-17(14-25-18(26)10-9-15(2)22-25)21-19(23-24)20(11-12-20)16-7-5-4-6-8-16/h4-10H,3,11-14H2,1-2H3
• InChIKey: WBZLSFRXVVYFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[3-(1-phenylcyclopropyl)-1-propyl-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-methyl-2-{[5-(1-phenylcyclopropyl)-2-propyl-1,2,4-triazol-3-yl]methyl}pyridazin-3-one
• 别名: 6-methyl-2-{[3-(1-phenylcyclopropyl)-1-propyl-1H-1,2,4-triazol-5-yl]methyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4633036
• LogD (pH = 7.4): 3.4634461
• Log P: 3.463448
• 摩尔折射率: 123.7378 cm^3
• 极化性: 38.016445 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.12
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 6