1-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]cyclopentane-1-carboxamide

• ChemBase编号: 412724
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1n(c(c(c1C)CCC(=O)NC1(C(=O)N)CCCC1)C)C
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)N)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H24N4O2/c1-10-12(11(2)19(3)18-10)6-7-13(20)17-15(14(16)21)8-4-5-9-15/h4-9H2,1-3H3,(H2,16,21)(H,17,20)
• InChIKey: PFXQQGOVHZFSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[3-(trimethylpyrazol-4-yl)propanamido]cyclopentane-1-carboxamide
• 别名: 1-{[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.502564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4824571
• LogD (pH = 7.4): 0.48494262
• Log P: 0.48497748
• 摩尔折射率: 91.6899 cm^3
• 极化性: 30.709818 Å^3
• 极化表面积: 90.01 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: 3
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5