N,N-dimethyl-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-1-carboxamide

• ChemBase编号: 575934
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)C(=O)N(C)C)C)C
• InChI: InChI=1S/C16H27N5O2/c1-12(2)10-13-11-14(19(5)17-13)15(22)20-6-8-21(9-7-20)16(23)18(3)4/h11-12H,6-10H2,1-5H3
• InChIKey: KZNBHMMHSRBMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine-1-carboxamide
• 别名: 4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37032923
• LogD (pH = 7.4): 0.37041265
• Log P: 0.37041372
• 摩尔折射率: 100.8701 cm^3
• 极化性: 33.569218 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: -0.19
• LOG S: -2.69
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3