2-(furan-2-yl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]azepane

• ChemBase编号: 466392
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)n(nc(c1)C(C)C)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCCCCC1c1ccco1)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)14-12-16(20(3)19-14)18(22)21-10-6-4-5-8-15(21)17-9-7-11-23-17/h7,9,11-13,15H,4-6,8,10H2,1-3H3
• InChIKey: IDJAWRQPXXSHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]azepane
• IUPAC传统名: 2-(furan-2-yl)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)azepane
• 别名: 2-(2-furyl)-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]azepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1333406
• LogD (pH = 7.4): 3.1334124
• Log P: 3.1334133
• 摩尔折射率: 100.9203 cm^3
• 极化性: 33.964993 Å^3
• 极化表面积: 51.27 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: 1.82
• LOG S: -3.06
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3