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

• ChemBase编号: 769305
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20ClN3O2/c1-11-15(18)16(20-21(11)2)17(22)19-10-12-7-8-23-14-6-4-3-5-13(14)9-12/h3-6,12H,7-10H2,1-2H3,(H,19,22)
• InChIKey: ATOVRHGSTYGGJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.922151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8563495
• LogD (pH = 7.4): 2.856349
• Log P: 2.8563502
• 摩尔折射率: 101.6908 cm^3
• 极化性: 34.189533 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.65
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3