1-{1,3-dioxo-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-[1-(thiophen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 831694
• 分子式: C27H31N5O3S
• 平均质量: 505.63174
• 单一同位素质量: 505.21476088
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC(c2sccc2)C)CC1)Cc1c(n(nc1C)C)C
• Canonical SMILES: CC(c1cccs1)NC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C27H31N5O3S/c1-16-21(18(3)30(4)29-16)15-32-26(34)20-7-5-8-22(24(20)27(32)35)31-12-10-19(11-13-31)25(33)28-17(2)23-9-6-14-36-23/h5-9,14,17,19H,10-13,15H2,1-4H3,(H,28,33)
• InChIKey: MRRNUGWQQFNUJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.714133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0500026
• LogD (pH = 7.4): 3.0521536
• Log P: 3.0521812
• 摩尔折射率: 152.9194 cm^3
• 极化性: 52.29132 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -7.07
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6