N,1,3-trimethyl-N-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 525406
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(C(=O)N(C(C2CCN(Cc3oc(cc3)C)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C26H34N4O2/c1-19-16-25(29(4)27-19)26(31)28(3)24(17-21-8-6-5-7-9-21)22-12-14-30(15-13-22)18-23-11-10-20(2)32-23/h5-11,16,22,24H,12-15,17-18H2,1-4H3
• InChIKey: PJJDTBDMPQWXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-(1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4587602
• LogD (pH = 7.4): 2.217446
• Log P: 3.295059
• 摩尔折射率: 139.7623 cm^3
• 极化性: 48.68569 Å^3
• 极化表面积: 54.51 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: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.07
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7