N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 335918
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: c1(C(=O)NC2CCN(c3nnc(cc3)Cl)CC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)NC1CCN(CC1)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C16H21ClN6O/c1-3-23-10-13(11(2)21-23)16(24)18-12-6-8-22(9-7-12)15-5-4-14(17)19-20-15/h4-5,10,12H,3,6-9H2,1-2H3,(H,18,24)
• InChIKey: QITNCRULRQDINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
• 别名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.602713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1024365
• LogD (pH = 7.4): 1.1027594
• Log P: 1.1027637
• 摩尔折射率: 108.1122 cm^3
• 极化性: 34.773735 Å^3
• 极化表面积: 75.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.79
• 极化表面积: 75.94 Å^2