N-[(3S,5S)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 608529
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(c(nn(c1)CC)C)CN1[C@H](C(=O)NCC)C[C@H](NC(=O)c2nocc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cn(nc1C)CC)NC(=O)c1nocc1
• InChI: InChI=1S/C18H26N6O3/c1-4-19-18(26)16-8-14(20-17(25)15-6-7-27-22-15)11-23(16)9-13-10-24(5-2)21-12(13)3/h6-7,10,14,16H,4-5,8-9,11H2,1-3H3,(H,19,26)(H,20,25)/t14-,16-/m0/s1
• InChIKey: PEGQOJFSFZLGRD-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4S)-N-ethyl-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[(isoxazol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.419963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72265255
• LogD (pH = 7.4): -0.14680772
• Log P: -0.13120341
• 摩尔折射率: 111.8423 cm^3
• 极化性: 37.735695 Å^3
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.82
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 7