3-ethyl-N,4-dimethyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 587729
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-4-20-17(2)21(24-23-20)22(27)25(3)19-13-9-15-26(16-19)14-8-12-18-10-6-5-7-11-18/h5-7,10-11,19H,4,8-9,12-16H2,1-3H3,(H,23,24)
• InChIKey: KYYKIKKPEZOOKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7076025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7714064
• LogD (pH = 7.4): 2.4826233
• Log P: 3.7826629
• 摩尔折射率: 111.9532 cm^3
• 极化性: 42.237823 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.88
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6