1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 402192
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nn(cc2)CC)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccn(n1)CC
• InChI: InChI=1S/C18H29N5O3/c1-3-19-18(25)16-11-13(12-23(16)14-6-9-26-10-7-14)20-17(24)15-5-8-22(4-2)21-15/h5,8,13-14,16H,3-4,6-7,9-12H2,1-2H3,(H,19,25)(H,20,24)/t13-,16-/m0/s1
• InChIKey: DLLGWEIAEOIMIC-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2448702
• LogD (pH = 7.4): -0.67093945
• Log P: -0.390406
• 摩尔折射率: 109.6717 cm^3
• 极化性: 37.699738 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.24
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6