N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 819304
• 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)NCc2n[nH]c3c2CCCCC3)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H25N5O2/c1-13-7-8-14(11-18(13)25-10-9-21-20(25)27)19(26)22-12-17-15-5-3-2-4-6-16(15)23-24-17/h7-8,11H,2-6,9-10,12H2,1H3,(H,21,27)(H,22,26)(H,23,24)
• InChIKey: JNSXRUMOQBAGIZ-UHFFFAOYSA-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}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.584414
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.152298
• LogD (pH = 7.4): 2.1524098
• Log P: 2.1524112
• 摩尔折射率: 104.5501 cm^3
• 极化性: 38.63419 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.7
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4