N-cyclopentyl-1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 658965
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2noc(c2)C)CC1)C(=O)NC1CCCC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H24N6O3/c1-12-10-15(21-27-12)18(26)23-8-6-14(7-9-23)24-11-16(20-22-24)17(25)19-13-4-2-3-5-13/h10-11,13-14H,2-9H2,1H3,(H,19,25)
• InChIKey: LMEBIZGFGJXCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-{1-[(5-methylisoxazol-3-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8929302
• LogD (pH = 7.4): 0.89291644
• Log P: 0.8929305
• 摩尔折射率: 109.9472 cm^3
• 极化性: 36.376167 Å^3
• 极化表面积: 106.15 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: 6
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.18
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4