N-(1-methyl-1H-pyrazol-5-yl)-4-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)benzamide

• ChemBase编号: 712688
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1c(onc1C(C)C)C1N(Cc2ccc(C(=O)Nc3n(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1c1onc(n1)C(C)C)Nc1ccnn1C
• InChI: InChI=1S/C21H26N6O2/c1-14(2)19-24-21(29-25-19)17-5-4-12-27(17)13-15-6-8-16(9-7-15)20(28)23-18-10-11-22-26(18)3/h6-11,14,17H,4-5,12-13H2,1-3H3,(H,23,28)
• InChIKey: ZAPMTMWJTVZEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-5-yl)-4-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)benzamide
• IUPAC传统名: 4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-N-(2-methylpyrazol-3-yl)benzamide
• 别名: 4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.00767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.909588
• LogD (pH = 7.4): 3.142453
• Log P: 3.2427058
• 摩尔折射率: 123.9587 cm^3
• 极化性: 41.670593 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 1.95
• LOG S: -3.74
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6