1-ethyl-N-methyl-3-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 696635
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1noc2c1CCCC2)C)CC(C)C
• InChI: InChI=1S/C19H28N4O2/c1-5-23-17(11-14(20-23)10-13(2)3)19(24)22(4)12-16-15-8-6-7-9-18(15)25-21-16/h11,13H,5-10,12H2,1-4H3
• InChIKey: QSGNMKBUZIIBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-5-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9261596
• LogD (pH = 7.4): 2.9262385
• Log P: 2.9262395
• 摩尔折射率: 109.8734 cm^3
• 极化性: 36.622246 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.34
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6