1-ethyl-3-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 646502
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N(C1CCN(CC1)C)CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-4-24-16-20(17(2)22-24)21(26)25(19-11-13-23(3)14-12-19)15-10-18-8-6-5-7-9-18/h5-9,16,19H,4,10-15H2,1-3H3
• InChIKey: RBSRNCRRNQEMFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56039816
• LogD (pH = 7.4): 1.2052298
• Log P: 2.227217
• 摩尔折射率: 117.992 cm^3
• 极化性: 40.465603 Å^3
• 极化表面积: 41.37 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: 2.58
• LOG S: -3.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6