N-[(5-chloro-2-propoxyphenyl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 738294
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: c1(n(ncc1)C)C(=O)NCc1c(ccc(c1)Cl)OCCC
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)c1ccnn1C)Cl
• InChI: InChI=1S/C15H18ClN3O2/c1-3-8-21-14-5-4-12(16)9-11(14)10-17-15(20)13-6-7-18-19(13)2/h4-7,9H,3,8,10H2,1-2H3,(H,17,20)
• InChIKey: WIHVSQPPIIHRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-propoxyphenyl)methyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpyrazole-3-carboxamide
• 别名: N-(5-chloro-2-propoxybenzyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.339016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4455848
• LogD (pH = 7.4): 2.4456
• Log P: 2.4456003
• 摩尔折射率: 93.9672 cm^3
• 极化性: 31.262802 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.36
• LOG S: -3.46
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6