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

• ChemBase编号: 457213
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nnn(c1)C)NC(=O)c1cc(CN2C(c3noc(c3)C(C)C)CCC2)ccc1
• Canonical SMILES: Cn1nnc(c1)NC(=O)c1cccc(c1)CN1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C21H26N6O2/c1-14(2)19-11-17(24-29-19)18-8-5-9-27(18)12-15-6-4-7-16(10-15)21(28)22-20-13-26(3)25-23-20/h4,6-7,10-11,13-14,18H,5,8-9,12H2,1-3H3,(H,22,28)
• InChIKey: GOMSVRYXDKILRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.324398
• LogD (pH = 7.4): 3.4487157
• Log P: 3.52327
• 摩尔折射率: 124.6721 cm^3
• 极化性: 41.671402 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: 0.62
• LOG S: -2.6
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6