2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 459933
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CC1N(Cc2cocc2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c2c1CCCC2)C)Cc1cocc1
• InChI: InChI=1S/C20H27N5O3/c1-24(12-17-15-4-2-3-5-16(15)22-23-17)19(26)10-18-20(27)21-7-8-25(18)11-14-6-9-28-13-14/h6,9,13,18H,2-5,7-8,10-12H2,1H3,(H,21,27)(H,22,23)
• InChIKey: JBDLINZJKWPSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.477322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.114161216
• LogD (pH = 7.4): 0.6578478
• Log P: 0.67191863
• 摩尔折射率: 105.385 cm^3
• 极化性: 39.900017 Å^3
• 极化表面积: 94.47 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -0.88
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 6