3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 503514
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(n(nc(c1)CC)C)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: CCc1nn(c(c1)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C23H34N4O2/c1-5-20-16-22(26(3)24-20)23(28)27(17-19-10-13-25(2)14-11-19)15-12-18-6-8-21(29-4)9-7-18/h6-9,16,19H,5,10-15,17H2,1-4H3
• InChIKey: IGVINZZCVUPBGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3830439
• LogD (pH = 7.4): 1.231597
• Log P: 2.7938755
• 摩尔折射率: 129.029 cm^3
• 极化性: 44.821983 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.43
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6