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

• ChemBase编号: 731444
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1[nH]c(cc1CNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C15H17N3O2/c1-10-6-13(18-17-10)8-16-15(19)12-7-11-4-2-3-5-14(11)20-9-12/h2-6,12H,7-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: RNPYKDLWKVYQLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4049424
• LogD (pH = 7.4): 1.4051052
• Log P: 1.4051075
• 摩尔折射率: 76.1641 cm^3
• 极化性: 28.85796 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.27
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3