N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 597642
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3sccc3)CCNC1=O)CCCCC2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H27N5O2S/c26-19(22-12-17-15-6-2-1-3-7-16(15)23-24-17)11-18-20(27)21-8-9-25(18)13-14-5-4-10-28-14/h4-5,10,18H,1-3,6-9,11-13H2,(H,21,27)(H,22,26)(H,23,24)
• InChIKey: FSEWRFDZADKSJI-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}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.5645075
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6812296
• LogD (pH = 7.4): 1.6204612
• Log P: 1.6654471
• 摩尔折射率: 109.4658 cm^3
• 极化性: 41.682617 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 2.7
• LOG S: -2.44
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6