N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 660011
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)C2CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C1CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O/c1-3-10-22-13(2)16(11-20-22)18(23)21(15-8-9-15)12-14-6-4-5-7-17(14)19/h4-7,11,15H,3,8-10,12H2,1-2H3
• InChIKey: TVKRIGOMQMCEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(2-chlorobenzyl)-N-cyclopropyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5720284
• LogD (pH = 7.4): 3.5720718
• Log P: 3.5720723
• 摩尔折射率: 104.8841 cm^3
• 极化性: 35.28259 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.23
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6