4-phenyl-N-[1-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide

• ChemBase编号: 331766
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(n2c(NC(=O)CCCc3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CC21CCCC2)CCCc1ccccc1
• InChI: InChI=1S/C26H34N4O2/c31-24(10-6-9-20-7-2-1-3-8-20)28-23-11-16-27-30(23)21-12-17-29(18-13-21)25(32)22-19-26(22)14-4-5-15-26/h1-3,7-8,11,16,21-22H,4-6,9-10,12-15,17-19H2,(H,28,31)
• InChIKey: FRZNWNXPJMFRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-[1-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide
• IUPAC传统名: 4-phenyl-N-[2-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)pyrazol-3-yl]butanamide
• 别名: 4-phenyl-N-{1-[1-(spiro[2.4]hept-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4974818
• LogD (pH = 7.4): 3.4975574
• Log P: 3.4975588
• 摩尔折射率: 136.5466 cm^3
• 极化性: 48.25718 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -7.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7