N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 314195
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: COc1nn(c(c1NC(=O)N1CCCC(C1)c1n[nH]cc1)C)C
• InChI: InChI=1S/C15H22N6O2/c1-10-13(14(23-3)19-20(10)2)17-15(22)21-8-4-5-11(9-21)12-6-7-16-18-12/h6-7,11H,4-5,8-9H2,1-3H3,(H,16,18)(H,17,22)
• InChIKey: RWNQRYYVDNERIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-methoxy-1,5-dimethylpyrazol-4-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.338473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2500331
• LogD (pH = 7.4): 1.2496579
• Log P: 1.2501342
• 摩尔折射率: 100.142 cm^3
• 极化性: 32.292667 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.04
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 3