N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase编号: 409733
• 分子式: C25H34N6O2
• 平均质量: 450.57646
• 单一同位素质量: 450.27432436
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CCC)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C25H34N6O2/c1-3-14-30-19-21(20(2)28-30)18-29-15-10-22(11-16-29)31-24(9-13-26-31)27-25(32)12-17-33-23-7-5-4-6-8-23/h4-9,13,19,22H,3,10-12,14-18H2,1-2H3,(H,27,32)
• InChIKey: DOSRDJLTIXOJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(2-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• 别名: N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11612246
• LogD (pH = 7.4): 1.888054
• Log P: 2.6718633
• 摩尔折射率: 152.5704 cm^3
• 极化性: 49.503723 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.23
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8