N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 738942
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc[nH]1)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)23-15(11-13(3)20-23)19-17(25)22-9-7-21(8-10-22)16(24)14-5-4-6-18-14/h4-6,11-12,18H,7-10H2,1-3H3,(H,19,25)
• InChIKey: ZECYFWOUMPJXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-isopropyl-5-methylpyrazol-3-yl)-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• 别名: N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-4-(1H-pyrrol-2-ylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.094097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67423314
• LogD (pH = 7.4): 0.67473334
• Log P: 0.6747406
• 摩尔折射率: 106.9348 cm^3
• 极化性: 35.342384 Å^3
• 极化表面积: 86.26 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: 3
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.19
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3