5-(pyrrolidin-1-yl)-2-(1,3-thiazol-4-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 563970
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)Cc1ncsc1
• Canonical SMILES: O=c1cc(cnn1Cc1cscn1)N1CCCC1
• InChI: InChI=1S/C12H14N4OS/c17-12-5-11(15-3-1-2-4-15)6-14-16(12)7-10-8-18-9-13-10/h5-6,8-9H,1-4,7H2
• InChIKey: JNXHWOYGIQGQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidin-1-yl)-2-(1,3-thiazol-4-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(pyrrolidin-1-yl)-2-(1,3-thiazol-4-ylmethyl)pyridazin-3-one
• 别名: 5-pyrrolidin-1-yl-2-(1,3-thiazol-4-ylmethyl)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): 0.47156107
• LogD (pH = 7.4): 0.47284526
• Log P: 0.47286168
• 摩尔折射率: 71.3916 cm^3
• 极化性: 26.097328 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.24
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3