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

• ChemBase编号: 819601
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H19N3O4/c1-22-13-8-15-14(23-5-6-24-15)7-10(13)9-18-17(21)16-11-3-2-4-12(11)19-20-16/h7-8H,2-6,9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: GAFUTNQHIUDZTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.02163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5893059
• LogD (pH = 7.4): 1.589309
• Log P: 1.58931
• 摩尔折射率: 88.2944 cm^3
• 极化性: 32.939014 Å^3
• 极化表面积: 85.47 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.58
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 4