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

• ChemBase编号: 422990
• 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(C(=O)C3c4c(C(=O)C3)cccc4)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C30H34N4O3/c1-20-17-27(33(3)31-20)30(37)32(2)26(18-21-9-5-4-6-10-21)22-13-15-34(16-14-22)29(36)25-19-28(35)24-12-8-7-11-23(24)25/h4-12,17,22,25-26H,13-16,18-19H2,1-3H3
• InChIKey: DMVWLZFYIDVQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{1-[1-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-{1-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-(1-{1-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.347393
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.820198
• LogD (pH = 7.4): 2.8203168
• Log P: 2.8203185
• 摩尔折射率: 155.2022 cm^3
• 极化性: 54.585747 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.36
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6