4-chloro-1-ethyl-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 839125
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N(Cc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1nn(cc1Cl)CC)CC1CCCO1
• InChI: InChI=1S/C19H24ClN3O3/c1-3-23-13-17(20)18(21-23)19(24)22(12-16-5-4-10-26-16)11-14-6-8-15(25-2)9-7-14/h6-9,13,16H,3-5,10-12H2,1-2H3
• InChIKey: ZVQSTABQZHMXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-ethyl-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-ethyl-N-(4-methoxybenzyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0311918
• LogD (pH = 7.4): 3.031192
• Log P: 3.031192
• 摩尔折射率: 112.3451 cm^3
• 极化性: 38.654648 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.6
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7