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

• ChemBase编号: 745557
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CC1C(=O)NCCN1CC=C(C)C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)C
• InChI: InChI=1S/C21H33N5O2/c1-15(2)9-11-26-12-10-22-21(28)19(26)13-20(27)25(3)14-18-16-7-5-4-6-8-17(16)23-24-18/h9,19H,4-8,10-14H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: OZZHWMDZBIZNNU-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}-N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.003285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57720435
• LogD (pH = 7.4): 1.5620517
• Log P: 1.6130147
• 摩尔折射率: 111.9782 cm^3
• 极化性: 42.37443 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.45
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6