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

• ChemBase编号: 524035
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccc2)C)C1)Cc1cn(nc1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1)CC)NC(=O)c1cccn1C
• InChI: InChI=1S/C19H28N6O2/c1-4-20-18(26)17-9-15(22-19(27)16-7-6-8-23(16)3)13-24(17)11-14-10-21-25(5-2)12-14/h6-8,10,12,15,17H,4-5,9,11,13H2,1-3H3,(H,20,26)(H,22,27)/t15-,17-/m0/s1
• InChIKey: QZKLWSHAOFDSDH-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.207955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42657435
• LogD (pH = 7.4): 0.19270352
• Log P: 0.210592
• 摩尔折射率: 115.7138 cm^3
• 极化性: 39.396484 Å^3
• 极化表面积: 84.19 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.03
• 极化表面积: 84.19 Å^2
• 可自由旋转的化学键: 7