1-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3E)-pent-3-enoyl]pyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 423022
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(n(nc(c1)C)CC)C(=O)N[C@@H]1C[C@H](N(C(=O)C/C=C/C)C1)C(=O)NCC
• Canonical SMILES: C/C=C/CC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C19H29N5O3/c1-5-8-9-17(25)23-12-14(11-15(23)18(26)20-6-2)21-19(27)16-10-13(4)22-24(16)7-3/h5,8,10,14-15H,6-7,9,11-12H2,1-4H3,(H,20,26)(H,21,27)/b8-5+/t14-,15+/m1/s1
• InChIKey: OHMSFNHBASEFJE-ZRJDUIELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23154142
• LogD (pH = 7.4): -0.23142678
• Log P: -0.23142527
• 摩尔折射率: 115.2539 cm^3
• 极化性: 38.934147 Å^3
• 极化表面积: 96.33 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: 0.1
• LOG S: -3.33
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7