N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 481707
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)9-15-11-16(22(3)21-15)19(23)20-12-14-5-6-17-18(10-14)25-8-4-7-24-17/h5-6,10-11,13H,4,7-9,12H2,1-3H3,(H,20,23)
• InChIKey: MUSPRIBVIWXROE-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-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.417828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.256395
• LogD (pH = 7.4): 2.2564814
• Log P: 2.2564826
• 摩尔折射率: 107.6174 cm^3
• 极化性: 36.616314 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