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

• ChemBase编号: 818920
• 分子式: C22H31ClN4O
• 平均质量: 402.96074
• 单一同位素质量: 402.21863931
• SMILES: c1(n(nc(c1)CC)C)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CCc1nn(c(c1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C22H31ClN4O/c1-4-20-15-21(26(3)24-20)22(28)25(2)16-18-10-13-27(14-11-18)12-9-17-5-7-19(23)8-6-17/h5-8,15,18H,4,9-14,16H2,1-3H3
• InChIKey: MSDJTYNFHNNGFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33760336
• LogD (pH = 7.4): 1.9146504
• Log P: 3.5555913
• 摩尔折射率: 127.3706 cm^3
• 极化性: 44.088127 Å^3
• 极化表面积: 41.37 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: 3.35
• LOG S: -5.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6