N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 763359
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CC1CCN(CC1)CCO)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CC1CCN(CC1)CCO)C)C
• InChI: InChI=1S/C17H30N4O2/c1-4-5-15-12-16(20(3)18-15)17(23)19(2)13-14-6-8-21(9-7-14)10-11-22/h12,14,22H,4-11,13H2,1-3H3
• InChIKey: GZVXIVMJLLGANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[1-(2-hydroxyethyl)-4-piperidinyl]methyl}-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.59
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.53

JChem

• 摩尔折射率: 104.0915 cm^3
• 极化性: 35.181396 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.59325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.378879
• LogD (pH = 7.4): -0.6950949
• Log P: 0.69287896