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

• ChemBase编号: 469519
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1([nH]nc(c1)CNC(=O)C1Cc2c(OC1)cccc2)C1CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C17H19N3O2/c21-17(13-7-12-3-1-2-4-16(12)22-10-13)18-9-14-8-15(20-19-14)11-5-6-11/h1-4,8,11,13H,5-7,9-10H2,(H,18,21)(H,19,20)
• InChIKey: FFRSOOVLRHLKAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.639643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8287544
• LogD (pH = 7.4): 1.8288751
• Log P: 1.8288767
• 摩尔折射率: 83.3575 cm^3
• 极化性: 31.810045 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: 1.87
• LOG S: -2.97
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4