N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 374835
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N[C@H]1CN(C[C@@H]1CCC)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]c2c1CCC2)C1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-4-13-11-23(14-7-9-25-10-8-14)12-17(13)20-19(24)18-15-5-3-6-16(15)21-22-18/h13-14,17H,2-12H2,1H3,(H,20,24)(H,21,22)/t13-,17-/m0/s1
• InChIKey: QCRJWSCVXGFZOK-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.028965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4718565
• LogD (pH = 7.4): 0.03392119
• Log P: 1.8058691
• 摩尔折射率: 98.9408 cm^3
• 极化性: 37.488907 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.22
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5