N-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 354715
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CNC(=O)c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H23N5O3/c1-11-8-15(22-26-11)17(24)19-9-12-4-3-7-23(10-12)18(25)16-13-5-2-6-14(13)20-21-16/h8,12H,2-7,9-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: BBGWATCNJRLHTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-{[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.417775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0693611
• LogD (pH = 7.4): 1.0693613
• Log P: 1.0693651
• 摩尔折射率: 97.5929 cm^3
• 极化性: 35.22976 Å^3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -5.36
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 4