N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]pyridazine-4-carboxamide

• ChemBase编号: 859422
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: N1(c2c(NC(=O)c3cnncc3)cc(cc2)Cl)C(C)CCCC1
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1ccnnc1)N1CCCCC1C
• InChI: InChI=1S/C17H19ClN4O/c1-12-4-2-3-9-22(12)16-6-5-14(18)10-15(16)21-17(23)13-7-8-19-20-11-13/h5-8,10-12H,2-4,9H2,1H3,(H,21,23)
• InChIKey: NYGLQZKXLLQHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]pyridazine-4-carboxamide
• IUPAC传统名: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]pyridazine-4-carboxamide
• 别名: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]pyridazine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.655259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8418765
• LogD (pH = 7.4): 2.8466337
• Log P: 2.8467178
• 摩尔折射率: 95.0921 cm^3
• 极化性: 34.48234 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.59
• LOG S: -4.68
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3