N-ethyl-1-methyl-N-(oxan-4-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 423251
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CC1CCOCC1)CC)C
• InChI: InChI=1S/C16H27N3O2/c1-4-6-14-11-15(18(3)17-14)16(20)19(5-2)12-13-7-9-21-10-8-13/h11,13H,4-10,12H2,1-3H3
• InChIKey: MTIDTKDMQCMJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-(oxan-4-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-(oxan-4-ylmethyl)-5-propylpyrazole-3-carboxamide
• 别名: N-ethyl-1-methyl-3-propyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.67
• LOG S: -1.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.6740794
• LogD (pH = 7.4): 1.6741678
• Log P: 1.674169
• 摩尔折射率: 95.5722 cm^3
• 极化性: 31.886154 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0