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

• ChemBase编号: 840327
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c1-12(2)15-10-16(21(3)20-15)18(22)19-11-17-14-7-5-4-6-13(14)8-9-23-17/h4-7,10,12,17H,8-9,11H2,1-3H3,(H,19,22)
• InChIKey: PNBZLRXRYIMSLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.393458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5473924
• LogD (pH = 7.4): 2.547468
• Log P: 2.547469
• 摩尔折射率: 101.2428 cm^3
• 极化性: 34.022606 Å^3
• 极化表面积: 56.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.06
• 极化表面积: 56.15 Å^2