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

• ChemBase编号: 394219
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H25N5O3/c1-22(9-13-7-16(20-19-13)12-4-5-12)18(25)17-8-15(26-21-17)11-23-6-2-3-14(24)10-23/h7-8,12,14,24H,2-6,9-11H2,1H3,(H,19,20)
• InChIKey: SJSTUUGSLRUJRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.006413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0710212
• LogD (pH = 7.4): 0.25969598
• Log P: 0.39195403
• 摩尔折射率: 98.0444 cm^3
• 极化性: 36.48165 Å^3
• 极化表面积: 98.49 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: 2
• Log P: -1.63
• LOG S: -1.73
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6