N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 492449
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc2c(c1)OCCCO2)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-22-16(11-15(21-22)13(2)3)19(23)20-12-14-6-7-17-18(10-14)25-9-5-8-24-17/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,20,23)
• InChIKey: ABZMZQMXRSDJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.39113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4246175
• LogD (pH = 7.4): 2.424688
• Log P: 2.424689
• 摩尔折射率: 107.7909 cm^3
• 极化性: 36.615902 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.94
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5