N-(quinolin-2-ylmethyl)pyridazine-4-carboxamide

• ChemBase编号: 741052
• 分子式: C15H12N4O
• 平均质量: 264.28198
• 单一同位素质量: 264.10111102
• SMILES: C(=O)(c1cnncc1)NCc1nc2c(cc1)cccc2
• Canonical SMILES: O=C(c1ccnnc1)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C15H12N4O/c20-15(12-7-8-17-18-9-12)16-10-13-6-5-11-3-1-2-4-14(11)19-13/h1-9H,10H2,(H,16,20)
• InChIKey: LBQPPLQUVQRHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(quinolin-2-ylmethyl)pyridazine-4-carboxamide
• IUPAC传统名: N-(quinolin-2-ylmethyl)pyridazine-4-carboxamide
• 别名: N-(quinolin-2-ylmethyl)pyridazine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.930704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8090648
• LogD (pH = 7.4): 0.8136594
• Log P: 0.81371945
• 摩尔折射率: 75.7512 cm^3
• 极化性: 29.429045 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 0.33
• LOG S: -2.72
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3