1-ethyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 839854
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1ccccc1C)CC1CCCO1)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-5-25-21(13-20(23-25)16(2)3)22(26)24(15-19-11-8-12-27-19)14-18-10-7-6-9-17(18)4/h6-7,9-10,13,16,19H,5,8,11-12,14-15H2,1-4H3
• InChIKey: WKJKIXXCSXBNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-(2-methylbenzyl)-N-(tetrahydro-2-furanylmethyl)-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): 4.007215
• LogD (pH = 7.4): 4.0072823
• Log P: 4.007283
• 摩尔折射率: 120.1607 cm^3
• 极化性: 41.390327 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.9
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7