1-(2-ethoxyethyl)-3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 520562
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCOCCn1nc(cc1C(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H27N3O3/c1-3-25-11-9-23-18(12-15(2)22-23)20(24)21-14-16-8-10-26-19-7-5-4-6-17(19)13-16/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: SKXFORQWUSDWTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(2-ethoxyethyl)-5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-(2-ethoxyethyl)-3-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.027987
• LogD (pH = 7.4): 2.0280962
• Log P: 2.0280976
• 摩尔折射率: 112.3694 cm^3
• 极化性: 38.47173 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.84
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7