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

• ChemBase编号: 608005
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCN1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C16H27N5O2/c1-3-5-13-10-14(20(2)19-13)16(23)18-7-9-21-8-4-6-12(11-21)15(17)22/h10,12H,3-9,11H2,1-2H3,(H2,17,22)(H,18,23)
• InChIKey: BLSZZCMOHJZUIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4730995
• LogD (pH = 7.4): -0.69985557
• Log P: 0.11261805
• 摩尔折射率: 100.7026 cm^3
• 极化性: 33.948162 Å^3
• 极化表面积: 93.25 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: 2
• Log P: -0.91
• LOG S: -2.08
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7