(2S,4S)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-amido}-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 829405
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N[C@H]1C[C@H](N(C1)C1CCOCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H29N5O3/c1-2-20-18(25)16-10-12(11-24(16)13-6-8-27-9-7-13)21-19(26)17-14-4-3-5-15(14)22-23-17/h12-13,16H,2-11H2,1H3,(H,20,25)(H,21,26)(H,22,23)/t12-,16-/m0/s1
• InChIKey: WLPCANCANWRHCQ-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-amido}-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-amido}-N-ethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.026437
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9563075
• LogD (pH = 7.4): -0.38099465
• Log P: -0.09911081
• 摩尔折射率: 102.6198 cm^3
• 极化性: 38.74185 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.5
• LOG S: -2.36
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5