2-methoxy-N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 381093
• 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)C(c1ccccc1)OC
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC)C
• InChI: InChI=1S/C25H34N6O2/c1-4-14-30-18-21(19(2)28-30)17-29-15-11-22(12-16-29)31-23(10-13-26-31)27-25(32)24(33-3)20-8-6-5-7-9-20/h5-10,13,18,22,24H,4,11-12,14-17H2,1-3H3,(H,27,32)
• InChIKey: JAKKQGDBFVISQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12536028
• LogD (pH = 7.4): 1.8972393
• Log P: 2.680255
• 摩尔折射率: 152.7202 cm^3
• 极化性: 49.51232 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: 2.27
• LOG S: -5.57
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6