N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 690549
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C14H24N4O/c1-5-7-18-11(2)13(9-15-18)14(19)17(4)12-6-8-16(3)10-12/h9,12H,5-8,10H2,1-4H3
• InChIKey: CBAISEALWXFSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-1-propylpyrazole-4-carboxamide
• 别名: N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8057237
• LogD (pH = 7.4): -0.034228947
• Log P: 0.74483633
• 摩尔折射率: 88.8412 cm^3
• 极化性: 29.031622 Å^3
• 极化表面积: 41.37 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: 0.53
• LOG S: -1.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4