N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 332104
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H27N5O3/c1-18(2,3)16-7-12(20-21-16)9-19-17(25)15-8-14(26-22-15)11-23-6-4-5-13(24)10-23/h7-8,13,24H,4-6,9-11H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: PFXRFWOFDDCFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.199469
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.14981699
• LogD (pH = 7.4): 1.1818981
• Log P: 1.3143831
• 摩尔折射率: 99.4982 cm^3
• 极化性: 37.196136 Å^3
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.26
• LOG S: -2.92
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 6