N-[1-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide

• ChemBase编号: 647715
• 分子式: C25H34N6O2
• 平均质量: 450.57646
• 单一同位素质量: 450.27432436
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1)NC(=O)CC(C)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C25H34N6O2/c1-19(2)15-25(32)28-24-7-11-27-31(24)22-8-13-29(14-9-22)17-20-5-6-23(33-3)21(16-20)18-30-12-4-10-26-30/h4-7,10-12,16,19,22H,8-9,13-15,17-18H2,1-3H3,(H,28,32)
• InChIKey: SPNWSQSVJWLVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide
• IUPAC传统名: N-[2-(1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide
• 别名: N-(1-{1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.51982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2028644
• LogD (pH = 7.4): 1.9755778
• Log P: 2.906172
• 摩尔折射率: 152.8971 cm^3
• 极化性: 49.580765 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.08
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7