N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 562420
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1[nH]c2c(c1CNC(=O)C1CN(Cc3occc3)CCC1)CCC2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H24N4O2/c23-18(19-10-17-15-6-1-7-16(15)20-21-17)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: HFZJNLCJYLUNPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.776312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4001595
• LogD (pH = 7.4): 0.34506866
• Log P: 1.5025489
• 摩尔折射率: 92.6289 cm^3
• 极化性: 34.978695 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: 1.6
• LOG S: -2.77
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5