1-ethyl-3-(2-methylpropyl)-N-{1-oxaspiro[4.4]nonan-3-yl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 769619
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCn1nc(cc1C(=O)NC1COC2(C1)CCCC2)CC(C)C
• InChI: InChI=1S/C18H29N3O2/c1-4-21-16(10-14(20-21)9-13(2)3)17(22)19-15-11-18(23-12-15)7-5-6-8-18/h10,13,15H,4-9,11-12H2,1-3H3,(H,19,22)
• InChIKey: IZXOCPWOQBETPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-{1-oxaspiro[4.4]nonan-3-yl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-1-oxaspiro[4.4]non-3-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4953403
• LogD (pH = 7.4): 2.495421
• Log P: 2.4954221
• 摩尔折射率: 101.8435 cm^3
• 极化性: 34.8389 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.49
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5