N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 792497
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C18H21N3O3/c1-23-16-8-12-4-2-3-11(12)7-13(16)9-19-18(22)17-14-10-24-6-5-15(14)20-21-17/h7-8H,2-6,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: UXONMLNMCHPQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.657608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9187522
• LogD (pH = 7.4): 1.8962766
• Log P: 1.9190488
• 摩尔折射率: 92.1701 cm^3
• 极化性: 33.99701 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 1.39
• LOG S: -2.77
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4