N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 338323
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H17N5O3/c1-21-11-6-3-2-5-10(11)14(19-21)15(22)17-9-13-18-16(24-20-13)12-7-4-8-23-12/h4,7-8H,2-3,5-6,9H2,1H3,(H,17,22)
• InChIKey: MBLXELSBXQPQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.894884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.939241
• LogD (pH = 7.4): 1.9392439
• Log P: 1.939244
• 摩尔折射率: 108.3101 cm^3
• 极化性: 32.01761 Å^3
• 极化表面积: 98.98 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: 0.97
• LOG S: -2.42
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4