1-ethyl-3-(2-methylpropyl)-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 336533
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCN1CCOCC1)CC(C)C
• InChI: InChI=1S/C17H30N4O2/c1-4-21-16(13-15(19-21)12-14(2)3)17(22)18-6-5-7-20-8-10-23-11-9-20/h13-14H,4-12H2,1-3H3,(H,18,22)
• InChIKey: TUWGQZWPYGMZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[3-(morpholin-4-yl)propyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32647127
• LogD (pH = 7.4): 1.0324024
• Log P: 1.1758289
• 摩尔折射率: 103.8896 cm^3
• 极化性: 35.252857 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8