N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyloxane-2-carboxamide

• ChemBase编号: 389105
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)C1OCCCC1)C
• Canonical SMILES: CN(C(=O)C1CCCCO1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C16H27N3O2/c1-11(2)19-13(4)14(12(3)17-19)10-18(5)16(20)15-8-6-7-9-21-15/h11,15H,6-10H2,1-5H3
• InChIKey: AMUUVXCGMOBLEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyloxane-2-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyloxane-2-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5600977
• LogD (pH = 7.4): 1.5618894
• Log P: 1.5619123
• 摩尔折射率: 95.0246 cm^3
• 极化性: 32.011528 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.07
• LOG S: -2.25
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4