N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 817423
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-9-13(2)20(19-12)8-7-18-17(21)15-10-14-5-3-4-6-16(14)22-11-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: CGLODJABGNPIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.352866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6529502
• LogD (pH = 7.4): 1.6558919
• Log P: 1.6559296
• 摩尔折射率: 95.9702 cm^3
• 极化性: 32.45909 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.11
• LOG S: -3.19
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4