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

• ChemBase编号: 694042
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1([nH]nc(c1)CC)C(=O)N[C@H]1C[C@H](N(C1)CC#CCC)C(=O)NCC
• Canonical SMILES: CCC#CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1[nH]nc(c1)CC
• InChI: InChI=1S/C18H27N5O2/c1-4-7-8-9-23-12-14(11-16(23)18(25)19-6-3)20-17(24)15-10-13(5-2)21-22-15/h10,14,16H,4-6,9,11-12H2,1-3H3,(H,19,25)(H,20,24)(H,21,22)/t14-,16-/m0/s1
• InChIKey: MFLZJHMOZYWEQP-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.809434
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.42950782
• LogD (pH = 7.4): 1.0247397
• Log P: 1.0430624
• 摩尔折射率: 98.3815 cm^3
• 极化性: 36.608543 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.16
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8