1-({3-[(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 385564
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)c1cc(CN2CC(C(=O)N)CCC2)ccc1
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)c1cccc(c1)CN1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C21H29N5O2/c1-4-18-14(2)24-25(3)20(18)23-21(28)16-8-5-7-15(11-16)12-26-10-6-9-17(13-26)19(22)27/h5,7-8,11,17H,4,6,9-10,12-13H2,1-3H3,(H2,22,27)(H,23,28)
• InChIKey: OKMNBZIXBWTRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({3-[(4-ethyl-2,5-dimethylpyrazol-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-(3-{[(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.169104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68234336
• LogD (pH = 7.4): 1.0900103
• Log P: 2.0351143
• 摩尔折射率: 122.5747 cm^3
• 极化性: 41.769802 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.7
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6