N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 748861
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H24N4O2/c1-3-7-12-10-15(20-23-12)17(22)21(2)11-16-13-8-5-4-6-9-14(13)18-19-16/h10H,3-9,11H2,1-2H3,(H,18,19)
• InChIKey: NBQDSLTUAQQMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.95922
• LogD (pH = 7.4): 2.9593306
• Log P: 2.959332
• 摩尔折射率: 90.167 cm^3
• 极化性: 33.034298 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.16
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5