N-[(3S,5S)-1-acetyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 407722
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N[C@H]1C[C@H](N(C(=O)C)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H24N6O3/c1-4-19-18(27)16-8-12(10-24(16)11(2)25)20-17(26)14-9-13(21-22-14)15-6-5-7-23(15)3/h5-7,9,12,16H,4,8,10H2,1-3H3,(H,19,27)(H,20,26)(H,21,22)/t12-,16-/m0/s1
• InChIKey: QTNQNXLRUUTKOT-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.372561
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8144618
• LogD (pH = 7.4): -0.81888276
• Log P: -0.814394
• 摩尔折射率: 100.0495 cm^3
• 极化性: 38.68067 Å^3
• 极化表面积: 112.12 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: 3
• Log P: -1.42
• LOG S: -2.01
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 5