N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridazine-4-carboxamide

• ChemBase编号: 685552
• 分子式: C11H12N4OS
• 平均质量: 248.30418
• 单一同位素质量: 248.07318202
• SMILES: n1c(c(sc1)CCNC(=O)c1cnncc1)C
• Canonical SMILES: O=C(c1ccnnc1)NCCc1scnc1C
• InChI: InChI=1S/C11H12N4OS/c1-8-10(17-7-13-8)3-4-12-11(16)9-2-5-14-15-6-9/h2,5-7H,3-4H2,1H3,(H,12,16)
• InChIKey: NYAURAITPFHMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridazine-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridazine-4-carboxamide
• 别名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridazine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.075762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2144786
• LogD (pH = 7.4): -0.21414855
• Log P: -0.21414351
• 摩尔折射率: 66.8015 cm^3
• 极化性: 24.25113 Å^3
• 极化表面积: 67.77 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: 1
• Log P: -0.92
• LOG S: -1.54
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4