N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 436364
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(c(c(c(s1)C)C)C#N)NC(=O)Cn1c(=O)cc(cn1)N1CCCCC1
• Canonical SMILES: N#Cc1c(NC(=O)Cn2ncc(cc2=O)N2CCCCC2)sc(c1C)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-13(2)26-18(15(12)9-19)21-16(24)11-23-17(25)8-14(10-20-23)22-6-4-3-5-7-22/h8,10H,3-7,11H2,1-2H3,(H,21,24)
• InChIKey: CMQBEEGXCHZNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(3-cyano-4,5-dimethyl-2-thienyl)-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.189818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3267856
• LogD (pH = 7.4): 2.3261237
• Log P: 2.3267941
• 摩尔折射率: 103.1405 cm^3
• 极化性: 37.239384 Å^3
• 极化表面积: 88.8 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.25
• 极化表面积: 91.02 Å^2
• 可自由旋转的化学键: 4