N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 727183
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H25N5O3/c23-16(15-13-2-1-3-14(13)19-20-15)18-12-4-6-21(7-5-12)17(24)22-8-10-25-11-9-22/h12H,1-11H2,(H,18,23)(H,19,20)
• InChIKey: BBPRGCNRTSGANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34162205
• LogD (pH = 7.4): -0.34161872
• Log P: -0.3416177
• 摩尔折射率: 93.5281 cm^3
• 极化性: 34.706757 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.59
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2