N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 638764
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1CN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H24N6O/c24-17(16-14-4-1-5-15(14)21-22-16)19-7-12-3-2-6-23(9-12)10-13-8-18-11-20-13/h8,11-12H,1-7,9-10H2,(H,18,20)(H,19,24)(H,21,22)
• InChIKey: PUOFALANMVSKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.671594
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.089101
• LogD (pH = 7.4): 0.38476402
• Log P: 0.7258143
• 摩尔折射率: 93.4767 cm^3
• 极化性: 34.730663 Å^3
• 极化表面积: 89.7 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: 3
• Log P: -0.57
• LOG S: -2.42
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5