N-cyclopentyl-1-ethyl-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 629798
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CCCC2)nn(cc1)CC
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccn(n1)CC)C1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-3-21-13-12-17(20-21)19(23)22(16-9-5-6-10-16)14-15-8-4-7-11-18(15)24-2/h4,7-8,11-13,16H,3,5-6,9-10,14H2,1-2H3
• InChIKey: TUIFYPRGPBUQGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.363259
• LogD (pH = 7.4): 3.3632603
• Log P: 3.3632603
• 摩尔折射率: 105.6988 cm^3
• 极化性: 36.01007 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.9
• LOG S: -3.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6