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

• ChemBase编号: 574017
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1nccs1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1nccs1
• InChI: InChI=1S/C14H19N5OS/c1-17-4-2-5-18(7-6-17)12-9-14(20)19(16-10-12)11-13-15-3-8-21-13/h3,8-10H,2,4-7,11H2,1H3
• InChIKey: IYBMGELHXGSFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-(1,3-thiazol-2-ylmethyl)pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-(1,3-thiazol-2-ylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1657043
• LogD (pH = 7.4): -1.5144402
• Log P: -0.034161918
• 摩尔折射率: 84.6153 cm^3
• 极化性: 31.293776 Å^3
• 极化表面积: 52.04 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3