N-(2-methoxyethyl)-5-methyl-N-(1-methylpiperidin-4-yl)-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 531663
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCOC)c(n(nc1)CCC)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C)CCC)C1CCN(CC1)C
• InChI: InChI=1S/C17H30N4O2/c1-5-8-21-14(2)16(13-18-21)17(22)20(11-12-23-4)15-6-9-19(3)10-7-15/h13,15H,5-12H2,1-4H3
• InChIKey: DAALCURCHPBBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-N-(1-methylpiperidin-4-yl)-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-N-(1-methylpiperidin-4-yl)-1-propylpyrazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-N-(1-methyl-4-piperidinyl)-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0402048
• LogD (pH = 7.4): -0.275962
• Log P: 0.7578206
• 摩尔折射率: 104.7501 cm^3
• 极化性: 35.253315 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7