N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 590571
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n[nH]c(=O)cc1)C(=O)Nc1c(N2C(C)CCCC2)ccc(C(=O)N)c1
• Canonical SMILES: O=c1ccc(n[nH]1)C(=O)Nc1cc(ccc1N1CCCCC1C)C(=O)N
• InChI: InChI=1S/C18H21N5O3/c1-11-4-2-3-9-23(11)15-7-5-12(17(19)25)10-14(15)20-18(26)13-6-8-16(24)22-21-13/h5-8,10-11H,2-4,9H2,1H3,(H2,19,25)(H,20,26)(H,22,24)
• InChIKey: MSVFRQFKFDRDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(2-methylpiperidin-1-yl)phenyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.189645
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3217056
• LogD (pH = 7.4): 1.3219877
• Log P: 1.3226237
• 摩尔折射率: 100.5774 cm^3
• 极化性: 36.04015 Å^3
• 极化表面积: 116.89 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: 3
• Log P: 0.72
• LOG S: -2.41
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 4