N,1-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 843938
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(C(=O)N(CCN2CCC(CC2)C)C)n(ncc1)C
• Canonical SMILES: CC1CCN(CC1)CCN(C(=O)c1ccnn1C)C
• InChI: InChI=1S/C14H24N4O/c1-12-5-8-18(9-6-12)11-10-16(2)14(19)13-4-7-15-17(13)3/h4,7,12H,5-6,8-11H2,1-3H3
• InChIKey: CZDMSUAPQOCARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-[2-(4-methyl-1-piperidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.077173
• LogD (pH = 7.4): -0.3214086
• Log P: 0.7751292
• 摩尔折射率: 88.4204 cm^3
• 极化性: 29.111002 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4