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

• ChemBase编号: 777475
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1[nH]c2c(c1CNC(=O)CC1C(=O)NCCN1CCC(C)C)CCCCC2
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H33N5O2/c1-14(2)8-10-25-11-9-21-20(27)18(25)12-19(26)22-13-17-15-6-4-3-5-7-16(15)23-24-17/h14,18H,3-13H2,1-2H3,(H,21,27)(H,22,26)(H,23,24)
• InChIKey: NTZKCYCLAZYZGP-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-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.859452
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.25459766
• LogD (pH = 7.4): 1.3386728
• Log P: 1.6390107
• 摩尔折射率: 106.3855 cm^3
• 极化性: 40.779438 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.44
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7