4-chloro-1-ethyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 720691
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)NCC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: CCn1cc(c(n1)C(=O)NCC1CCCN(C1)CCc1ccccc1)Cl
• InChI: InChI=1S/C20H27ClN4O/c1-2-25-15-18(21)19(23-25)20(26)22-13-17-9-6-11-24(14-17)12-10-16-7-4-3-5-8-16/h3-5,7-8,15,17H,2,6,9-14H2,1H3,(H,22,26)
• InChIKey: MINDSLCSPQJPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-ethyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1-ethyl-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.389538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10357028
• LogD (pH = 7.4): 1.6320422
• Log P: 3.364223
• 摩尔折射率: 117.6558 cm^3
• 极化性: 40.540306 Å^3
• 极化表面积: 50.16 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: 2.44
• LOG S: -4.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7