N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 768075
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c1(C(=O)NC2CCN(c3nnc(cc3)Cl)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1CCN(CC1)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C17H22ClN5O2/c1-11(2)9-13-10-14(25-22-13)17(24)19-12-5-7-23(8-6-12)16-4-3-15(18)20-21-16/h3-4,10-12H,5-9H2,1-2H3,(H,19,24)
• InChIKey: QDRVDMFJNAZHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.589007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.034574
• LogD (pH = 7.4): 2.0347385
• Log P: 2.0347657
• 摩尔折射率: 99.5562 cm^3
• 极化性: 35.89566 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.04
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5