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

• ChemBase编号: 725599
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: n1c(ccn1C(F)F)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H17F2N3O2/c17-16(18)21-7-5-13(20-21)15(22)19-10-11-6-8-23-14-4-2-1-3-12(14)9-11/h1-5,7,11,16H,6,8-10H2,(H,19,22)
• InChIKey: WFZSHHHMFVSFDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9795022
• LogD (pH = 7.4): 2.9795024
• Log P: 2.9795024
• 摩尔折射率: 91.7452 cm^3
• 极化性: 30.096367 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.15
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4