4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-cyclopentylpiperazin-2-one

• ChemBase编号: 379990
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)CN(Cc2n[nH]c(c2)C(C)(C)C)CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H28N4O/c1-17(2,3)15-10-13(18-19-15)11-20-8-9-21(16(22)12-20)14-6-4-5-7-14/h10,14H,4-9,11-12H2,1-3H3,(H,18,19)
• InChIKey: KPKWOXYVAPCOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-cyclopentylpiperazin-2-one
• 别名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-cyclopentylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.914893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.002448
• LogD (pH = 7.4): 2.0660512
• Log P: 2.0669255
• 摩尔折射率: 88.4537 cm^3
• 极化性: 34.111683 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4