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

• ChemBase编号: 392942
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CC#CCC)C(=O)NCC)n(ncc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC#CCC)NC(=O)c1ccnn1C
• InChI: InChI=1S/C17H25N5O2/c1-4-6-7-10-22-12-13(11-15(22)16(23)18-5-2)20-17(24)14-8-9-19-21(14)3/h8-9,13,15H,4-5,10-12H2,1-3H3,(H,18,23)(H,20,24)/t13-,15-/m0/s1
• InChIKey: FAZLJWUKLUBOLO-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27634403
• LogD (pH = 7.4): 0.31827036
• Log P: 0.33483255
• 摩尔折射率: 104.3791 cm^3
• 极化性: 34.772686 Å^3
• 极化表面积: 79.26 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: -0.66
• LOG S: -2.36
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7