N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 576727
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1[nH]c2c(c1CNC(=O)c1cc3NC(=O)CNc3cc1)CCCCC2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H21N5O2/c24-17-10-19-14-7-6-11(8-15(14)21-17)18(25)20-9-16-12-4-2-1-3-5-13(12)22-23-16/h6-8,19H,1-5,9-10H2,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: FNNFLHRDDZPKEM-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}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.866645
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.230312
• LogD (pH = 7.4): 1.2304224
• Log P: 1.2304252
• 摩尔折射率: 98.4233 cm^3
• 极化性: 35.042767 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.17
• LOG S: -3.53
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 3