4-chloro-1-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 377812
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N(CC1OCCC1)CCOc1ccccc1
• Canonical SMILES: Cn1cc(c(n1)C(=O)N(CC1CCCO1)CCOc1ccccc1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-21-13-16(19)17(20-21)18(23)22(12-15-8-5-10-24-15)9-11-25-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
• InChIKey: HZRWWPJGCCEUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-(2-phenoxyethyl)-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): 2.7516317
• LogD (pH = 7.4): 2.751632
• Log P: 2.751632
• 摩尔折射率: 107.0729 cm^3
• 极化性: 36.82623 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: 1.56
• LOG S: -3.19
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7