(2S)-N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 729854
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(NC(=O)N2[C@H](c3nc(no3)C(C)C)CCC2)n(ncc1C)C1CCCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-12(2)16-21-18(27-23-16)15-9-6-10-24(15)19(26)22-17-13(3)11-20-25(17)14-7-4-5-8-14/h11-12,14-15H,4-10H2,1-3H3,(H,22,26)/t15-/m0/s1
• InChIKey: WQUKGWDOFRHSRP-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-(2-cyclopentyl-4-methylpyrazol-3-yl)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.711579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5577946
• LogD (pH = 7.4): 3.5578456
• Log P: 3.5578465
• 摩尔折射率: 114.67 cm^3
• 极化性: 38.313835 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4