2-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 473521
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: C(=O)(Nc1n(ncc1)Cc1sccc1)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C19H23N5O2S/c1-13(2)17-11-15(22-26-17)16-6-3-9-23(16)19(25)21-18-7-8-20-24(18)12-14-5-4-10-27-14/h4-5,7-8,10-11,13,16H,3,6,9,12H2,1-2H3,(H,21,25)
• InChIKey: AGPCZVKROZQSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-isopropyl-1,2-oxazol-3-yl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
• 别名: 2-(5-isopropylisoxazol-3-yl)-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.162979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3545089
• LogD (pH = 7.4): 3.3545675
• Log P: 3.354569
• 摩尔折射率: 116.0143 cm^3
• 极化性: 39.0319 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.74
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5