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

• ChemBase编号: 360882
• 分子式: C23H33ClN4O
• 平均质量: 416.98732
• 单一同位素质量: 416.23428938
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C23H33ClN4O/c1-17(2)13-21-14-22(26-25-21)23(29)27(3)15-19-5-4-11-28(16-19)12-10-18-6-8-20(24)9-7-18/h6-9,14,17,19H,4-5,10-13,15-16H2,1-3H3,(H,25,26)
• InChIKey: JBYGPFKDNUBPII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9580614
• LogD (pH = 7.4): 2.5011883
• Log P: 3.773789
• 摩尔折射率: 121.2054 cm^3
• 极化性: 46.009262 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.53
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7