N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide

• ChemBase编号: 714751
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCCCC2)CC[C@@H]1NC(=O)NC1=O
• InChI: InChI=1S/C15H21N5O3/c21-13(7-6-11-14(22)18-15(23)17-11)16-8-12-9-4-2-1-3-5-10(9)19-20-12/h11H,1-8H2,(H,16,21)(H,19,20)(H2,17,18,22,23)/t11-/m0/s1
• InChIKey: CPJCMKDAABYTIJ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
• 别名: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.634467
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.046972513
• LogD (pH = 7.4): -0.049324304
• Log P: -0.046827946
• 摩尔折射率: 82.9418 cm^3
• 极化性: 31.349276 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.27
• LOG S: -2.61
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 5