1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 751702
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCC(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)15-12-16(20(3)19-15)18(24)22-10-6-14(7-11-22)17(23)21-8-4-5-9-21/h12-14H,4-11H2,1-3H3
• InChIKey: UYMNFOWQYBHCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1132349
• LogD (pH = 7.4): 1.1133084
• Log P: 1.1133094
• 摩尔折射率: 105.0421 cm^3
• 极化性: 35.369526 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3