N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 794651
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: Cc1cc(n(n1)CC1(CNC(=O)c2ccc(c(c2)N2CCNC2=O)C)CC1)C
• InChI: InChI=1S/C21H27N5O2/c1-14-4-5-17(11-18(14)25-9-8-22-20(25)28)19(27)23-12-21(6-7-21)13-26-16(3)10-15(2)24-26/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,22,28)(H,23,27)
• InChIKey: TYXSIEFQCFRWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.821031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5067635
• LogD (pH = 7.4): 1.5097488
• Log P: 1.509787
• 摩尔折射率: 119.2137 cm^3
• 极化性: 40.47196 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.03
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6