1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 858801
• 分子式: C31H31N5O3S
• 平均质量: 553.67454
• 单一同位素质量: 553.21476088
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)CC1)Cc1sccc1
• Canonical SMILES: O=C(N(C(c1n[nH]c(c1)c1ccccc1)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C31H31N5O3S/c1-20(25-18-26(33-32-25)21-8-4-3-5-9-21)34(2)29(37)22-13-15-35(16-14-22)27-12-6-11-24-28(27)31(39)36(30(24)38)19-23-10-7-17-40-23/h3-12,17-18,20,22H,13-16,19H2,1-2H3,(H,32,33)
• InChIKey: SDTBYTFLOOGXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(2-thienylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.472962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.621973
• LogD (pH = 7.4): 4.6220994
• Log P: 4.6221375
• 摩尔折射率: 157.4255 cm^3
• 极化性: 59.744686 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -7.92
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 7