N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 313670
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCCn2c(C3CC3)ccn2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H25N5O2/c1-14-3-4-16(13-18(14)24-12-10-22-20(24)27)19(26)21-8-2-11-25-17(7-9-23-25)15-5-6-15/h3-4,7,9,13,15H,2,5-6,8,10-12H2,1H3,(H,21,26)(H,22,27)
• InChIKey: NZAYWUSQJHJQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.827384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.293949
• LogD (pH = 7.4): 1.2942332
• Log P: 1.2942369
• 摩尔折射率: 114.8585 cm^3
• 极化性: 38.712532 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.92
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7