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

• ChemBase编号: 321094
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H25N3O2/c1-3-6-16-12-17(22(2)21-16)19(23)20-13-14-9-10-24-18-8-5-4-7-15(18)11-14/h4-5,7-8,12,14H,3,6,9-11,13H2,1-2H3,(H,20,23)
• InChIKey: MPADMIJXGKCVLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.440864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8632767
• LogD (pH = 7.4): 2.8633685
• Log P: 2.8633697
• 摩尔折射率: 105.8052 cm^3
• 极化性: 35.92952 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: 2.9
• LOG S: -4.06
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5