1-{2-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)formamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 331552
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-23-17(12-16(22-23)14-6-3-2-4-7-14)19(26)21-9-11-24-10-5-8-15(13-24)18(20)25/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,20,25)(H,21,26)
• InChIKey: XLJWHOIGFWCRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)formamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(2-methyl-5-phenylpyrazol-3-yl)formamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.637791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.702874
• LogD (pH = 7.4): 0.06975235
• Log P: 0.86921906
• 摩尔折射率: 111.6474 cm^3
• 极化性: 39.422535 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: -0.53
• LOG S: -2.65
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6