N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 694595
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(ncc1)C(C)C)C(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: CC(n1nccc1C(=O)N(Cc1ccccc1C)CC1CCCO1)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)23-19(10-11-21-23)20(24)22(14-18-9-6-12-25-18)13-17-8-5-4-7-16(17)3/h4-5,7-8,10-11,15,18H,6,9,12-14H2,1-3H3
• InChIKey: VPFDPXLOAOKQCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-isopropyl-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-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): 3.048953
• LogD (pH = 7.4): 3.0489657
• Log P: 3.048966
• 摩尔折射率: 110.7866 cm^3
• 极化性: 37.788162 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.85
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6