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

• ChemBase编号: 412100
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c1-3-9-21-13(2)16(11-20-21)18(22)19-12-17-15-7-5-4-6-14(15)8-10-23-17/h4-7,11,17H,3,8-10,12H2,1-2H3,(H,19,22)
• InChIKey: JKDHACGESIXQOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.730589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3314226
• LogD (pH = 7.4): 2.3314664
• Log P: 2.3314672
• 摩尔折射率: 101.9947 cm^3
• 极化性: 34.023308 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: 2.26
• LOG S: -3.42
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5