N-[(2-chlorophenyl)methyl]-3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 401953
• 分子式: C24H33ClN4O2
• 平均质量: 444.99742
• 单一同位素质量: 444.229204
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl)C(C)C
• InChI: InChI=1S/C24H33ClN4O2/c1-4-29-22(14-21(27-29)17(2)3)24(31)28-13-7-8-18(16-28)11-12-23(30)26-15-19-9-5-6-10-20(19)25/h5-6,9-10,14,17-18H,4,7-8,11-13,15-16H2,1-3H3,(H,26,30)
• InChIKey: BBRXNDUQOFFYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-{1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.55612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8802161
• LogD (pH = 7.4): 3.8802845
• Log P: 3.8802855
• 摩尔折射率: 135.8695 cm^3
• 极化性: 47.54649 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.91
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6