2-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 367539
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H22N4O/c1-12(2)14-11-16(20(3)19-14)17(22)21-10-6-8-15(21)13-7-4-5-9-18-13/h4-5,7,9,11-12,15H,6,8,10H2,1-3H3
• InChIKey: JVUYDTQOYRYVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]pyridine
• 别名: 2-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1856833
• LogD (pH = 7.4): 2.1998343
• Log P: 2.2000182
• 摩尔折射率: 96.7234 cm^3
• 极化性: 32.511833 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.75
• LOG S: -1.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3