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

• ChemBase编号: 529285
• 分子式: C25H37ClN4O
• 平均质量: 445.04048
• 单一同位素质量: 444.2655895
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)CC(C)C
• InChI: InChI=1S/C25H37ClN4O/c1-5-30-24(17-23(27-30)16-19(2)3)25(31)28(4)18-21-11-14-29(15-12-21)13-10-20-6-8-22(26)9-7-20/h6-9,17,19,21H,5,10-16,18H2,1-4H3
• InChIKey: PLNBXPMKOALAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-ethyl-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-1-ethyl-3-isobutyl-N-methyl-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): 1.4260143
• LogD (pH = 7.4): 3.0030465
• Log P: 4.643987
• 摩尔折射率: 141.2688 cm^3
• 极化性: 49.611202 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -6.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7