1-(2-ethoxyethyl)-N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 434971
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCC
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCC)C
• InChI: InChI=1S/C17H29N5O3/c1-5-18-16(23)14-10-13(11-21(14)4)19-17(24)15-9-12(3)20-22(15)7-8-25-6-2/h9,13-14H,5-8,10-11H2,1-4H3,(H,18,23)(H,19,24)/t13-,14-/m0/s1
• InChIKey: VYVKSOHHNWLBPM-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8727375
• LogD (pH = 7.4): -0.7981334
• Log P: -0.73304665
• 摩尔折射率: 107.0807 cm^3
• 极化性: 36.503815 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: -1.29
• LOG S: -1.97
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8