N,N-dimethyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 483463
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C15H27N5O/c1-5-6-20-13(2)14(11-16-20)12-18-7-9-19(10-8-18)15(21)17(3)4/h11H,5-10,12H2,1-4H3
• InChIKey: WYDMXTFRUZSEPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29960695
• LogD (pH = 7.4): 0.57192665
• Log P: 0.60921484
• 摩尔折射率: 96.7178 cm^3
• 极化性: 32.218105 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.09
• LOG S: -2.27
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4