2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(4-phenylazepane-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 681391
• 分子式: C33H39N5O3
• 平均质量: 553.69446
• 单一同位素质量: 553.30529013
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(c3ccccc3)CCC2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCN1C(=O)c2c(C1=O)cccc2N1CCC(CC1)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C33H39N5O3/c1-23-22-24(2)38(34-23)21-20-37-32(40)28-11-6-12-29(30(28)33(37)41)35-17-14-27(15-18-35)31(39)36-16-7-10-26(13-19-36)25-8-4-3-5-9-25/h3-6,8-9,11-12,22,26-27H,7,10,13-21H2,1-2H3
• InChIKey: NNACCPHMSRRBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(4-phenylazepane-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[4-(4-phenylazepane-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{4-[(4-phenyl-1-azepanyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.011832
• LogD (pH = 7.4): 4.014894
• Log P: 4.0149336
• 摩尔折射率: 172.7578 cm^3
• 极化性: 60.322506 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 4.27
• LOG S: -7.89
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6