N,1-dimethyl-N-[2-(oxan-2-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 748063
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)CCC1CCCCO1
• InChI: InChI=1S/C16H27N3O2/c1-12(2)14-11-15(19(4)17-14)16(20)18(3)9-8-13-7-5-6-10-21-13/h11-13H,5-10H2,1-4H3
• InChIKey: PREPSAXUVIVEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-(oxan-2-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-[2-(oxan-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-N,1-dimethyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-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): 1.9170347
• LogD (pH = 7.4): 1.9171082
• Log P: 1.9171091
• 摩尔折射率: 95.2247 cm^3
• 极化性: 31.885866 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.9
• LOG S: -2.96
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5