N-cyclopropyl-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide

• ChemBase编号: 775452
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N(C1CC1)Cc1scnc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cncs1)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H23N5O2S/c24-17-8-15(21-6-2-1-3-7-21)9-20-23(17)12-18(25)22(14-4-5-14)11-16-10-19-13-26-16/h8-10,13-14H,1-7,11-12H2
• InChIKey: DBRGEYHYCGEALS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.529118
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55228394
• LogD (pH = 7.4): 0.55235434
• Log P: 0.55235523
• 摩尔折射率: 101.2103 cm^3
• 极化性: 37.644344 Å^3
• 极化表面积: 69.11 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: -0.39
• LOG S: -2.9
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6