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

• ChemBase编号: 587641
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H24N6O2/c19-17(25)14-5-4-11-23(13-14)12-10-20-18(26)22-16-8-9-21-24(16)15-6-2-1-3-7-15/h1-3,6-9,14H,4-5,10-13H2,(H2,19,25)(H2,20,22,26)
• InChIKey: OJIJKDPEWNAOQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.81
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 1.18

JChem

• 摩尔折射率: 100.1786 cm^3
• 极化性: 38.32358 Å^3
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.017565
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0528643
• LogD (pH = 7.4): -0.28534296
• Log P: 0.71691626