N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 637452
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]c2c1CCC2)C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-9(2)19-7-12(13(8-19)21-3)16-15(20)14-10-5-4-6-11(10)17-18-14/h9,12-13H,4-8H2,1-3H3,(H,16,20)(H,17,18)/t12-,13-/m0/s1
• InChIKey: XSMZLFBWRYACDH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.017791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1726491
• LogD (pH = 7.4): 0.5782196
• Log P: 1.2024369
• 摩尔折射率: 81.8626 cm^3
• 极化性: 30.863848 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.59
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4