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

• ChemBase编号: 677440
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)CC(=O)Nc1c(C)nn(c1C)CC)CC
• InChI: InChI=1S/C19H33N5O2/c1-6-23(7-2)19(26)16-10-9-11-22(12-16)13-17(25)20-18-14(4)21-24(8-3)15(18)5/h16H,6-13H2,1-5H3,(H,20,25)
• InChIKey: YIMNTRNTJOKRMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.426565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67766285
• LogD (pH = 7.4): 0.6643778
• Log P: 0.8010977
• 摩尔折射率: 117.0839 cm^3
• 极化性: 39.57674 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.89
• LOG S: -2.61
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7