N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 677582
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H24N4O2/c23-18(17-15-6-1-7-16(15)20-21-17)19-10-13-4-2-8-22(11-13)12-14-5-3-9-24-14/h3,5,9,13H,1-2,4,6-8,10-12H2,(H,19,23)(H,20,21)
• InChIKey: INZUQLXYBYFCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.872814
• LogD (pH = 7.4): 0.9000808
• Log P: 1.8230591
• 摩尔折射率: 93.435 cm^3
• 极化性: 34.77864 Å^3
• 极化表面积: 74.16 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: 0.97
• LOG S: -2.42
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5