N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 790671
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H23N3O2/c1-3-5-15-11-16(21(2)20-15)18(22)19-12-13-7-8-17-14(10-13)6-4-9-23-17/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,19,22)
• InChIKey: UVLREVWCNWOMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.723065
• LogD (pH = 7.4): 2.723156
• Log P: 2.7231572
• 摩尔折射率: 101.6198 cm^3
• 极化性: 34.010395 Å^3
• 极化表面积: 56.15 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: 2.85
• LOG S: -3.92
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5