N-[2-(1H-pyrazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 385670
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: C1(C(=O)NCCc2c[nH]nc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1c[nH]nc1
• InChI: InChI=1S/C15H17N3O2/c19-15(16-6-5-11-8-17-18-9-11)13-7-12-3-1-2-4-14(12)20-10-13/h1-4,8-9,13H,5-7,10H2,(H,16,19)(H,17,18)
• InChIKey: BNZIPQSCMYKDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-pyrazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(1H-pyrazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(1H-pyrazol-4-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.250158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4125946
• LogD (pH = 7.4): 1.4127337
• Log P: 1.4127355
• 摩尔折射率: 76.2916 cm^3
• 极化性: 28.936712 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.2
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4