N,N-dimethyl-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 730379
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(C(=O)N2CCN(C(=O)N(C)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C15H25N5O2/c1-5-6-20-12(2)13(11-16-20)14(21)18-7-9-19(10-8-18)15(22)17(3)4/h11H,5-10H2,1-4H3
• InChIKey: WOFIDEFUUGHBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.03423347
• LogD (pH = 7.4): -0.034190066
• Log P: -0.034189515
• 摩尔折射率: 97.0469 cm^3
• 极化性: 31.73687 Å^3
• 极化表面积: 61.68 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: 0.09
• LOG S: -2.83
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3