1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 666475
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2C(C(=O)NCc3ncccc3)CNCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1[nH]nc(c1)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C18H24N6O2/c1-12(2)14-9-15(23-22-14)18(26)24-8-7-19-11-16(24)17(25)21-10-13-5-3-4-6-20-13/h3-6,9,12,16,19H,7-8,10-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: ZWQVYDQDSABNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(5-isopropyl-2H-pyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.708184
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.560548
• LogD (pH = 7.4): -0.1392973
• Log P: 0.029332923
• 摩尔折射率: 97.5253 cm^3
• 极化性: 37.19652 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.61
• LOG S: -0.43
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5