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

• ChemBase编号: 359640
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H17N3O2/c20-16(15-12-5-3-6-13(12)18-19-15)17-11-8-10-4-1-2-7-14(10)21-9-11/h1-2,4,7,11H,3,5-6,8-9H2,(H,17,20)(H,18,19)
• InChIKey: RYCHOBXBOHTUCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.023947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2530768
• LogD (pH = 7.4): 2.25308
• Log P: 2.2530808
• 摩尔折射率: 79.7932 cm^3
• 极化性: 29.694613 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.57
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2