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

• ChemBase编号: 573433
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C(=O)(C(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1occc1
• Canonical SMILES: CN(C(=O)C(=O)c1ccco1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H19N3O3/c1-19(16(21)15(20)14-8-5-9-22-14)10-13-11-6-3-2-4-7-12(11)17-18-13/h5,8-9H,2-4,6-7,10H2,1H3,(H,17,18)
• InChIKey: APNVAFAJQPGBCX-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-(furan-2-yl)-N-methyl-2-oxoacetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(furan-2-yl)-N-methyl-2-oxoacetamide
• 别名: 2-(2-furyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 15.421263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9620773
• LogD (pH = 7.4): 1.9621878
• Log P: 1.9621892
• 摩尔折射率: 82.1547 cm^3
• 极化性: 30.590227 Å^3
• 极化表面积: 79.2 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.29
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4