4-chloro-1-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 733301
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)n(ncc1Cl)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1c(Cl)cnn1C)CCc1ccccc1
• InChI: InChI=1S/C19H25ClN4O/c1-22-11-9-16(10-12-22)24(13-8-15-6-4-3-5-7-15)19(25)18-17(20)14-21-23(18)2/h3-7,14,16H,8-13H2,1-2H3
• InChIKey: LFTBKKSYBZGWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5564024
• LogD (pH = 7.4): 1.2048047
• Log P: 2.2630847
• 摩尔折射率: 113.3342 cm^3
• 极化性: 38.7764 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5