N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 592182
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc2c(c1)CCCO2)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-4-22-17(11-16(21-22)13(2)3)19(23)20-12-14-7-8-18-15(10-14)6-5-9-24-18/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,20,23)
• InChIKey: QIIIVVMMBPJYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1783113
• LogD (pH = 7.4): 3.1783817
• Log P: 3.1783826
• 摩尔折射率: 106.3419 cm^3
• 极化性: 35.849846 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: 3.2
• LOG S: -4.32
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5