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

• ChemBase编号: 316557
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(=O)c4c(oc3)cccc4)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(C(C1CCN(CC1)Cc1coc2c(c1=O)cccc2)Cc1ccccc1)C)C
• InChI: InChI=1S/C30H34N4O3/c1-21-17-27(33(3)31-21)30(36)32(2)26(18-22-9-5-4-6-10-22)23-13-15-34(16-14-23)19-24-20-37-28-12-8-7-11-25(28)29(24)35/h4-12,17,20,23,26H,13-16,18-19H2,1-3H3
• InChIKey: VNZUJBSKZYXONY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8276385
• LogD (pH = 7.4): 3.365468
• Log P: 3.6136148
• 摩尔折射率: 156.7677 cm^3
• 极化性: 55.34084 Å^3
• 极化表面积: 67.67 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: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.96
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 7