N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyridazine-4-carboxamide

• ChemBase编号: 722321
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1n(c(cc1C)C)CCCNC(=O)c1cnncc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1ccnnc1
• InChI: InChI=1S/C13H17N5O/c1-10-8-11(2)18(17-10)7-3-5-14-13(19)12-4-6-15-16-9-12/h4,6,8-9H,3,5,7H2,1-2H3,(H,14,19)
• InChIKey: MLISXGYIDJYCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyridazine-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridazine-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyridazine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.079926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53247476
• LogD (pH = 7.4): -0.5294476
• Log P: -0.52940804
• 摩尔折射率: 85.3385 cm^3
• 极化性: 26.852839 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.21
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5