N-methyl-3-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 736249
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)CCC)C)c2c(C(=O)C1)cccc2
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1CC(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H21N3O2/c1-3-6-12-9-13(20-19-12)11-21(2)18(23)16-10-17(22)15-8-5-4-7-14(15)16/h4-5,7-9,16H,3,6,10-11H2,1-2H3,(H,19,20)
• InChIKey: FCLSOOHINCJVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-methyl-3-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-dihydroindene-1-carboxamide
• 别名: N-methyl-3-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.066692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9763502
• LogD (pH = 7.4): 1.9764895
• Log P: 1.9764915
• 摩尔折射率: 89.6337 cm^3
• 极化性: 33.75107 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.26
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5