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

• ChemBase编号: 527001
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)cn(nc1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-21-11-9-18(10-12-21)23(13-8-16-6-4-3-5-7-16)19(24)17-14-20-22(2)15-17/h3-7,14-15,18H,8-13H2,1-2H3
• InChIKey: OVEVRBZBPPAGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrazole-4-carboxamide
• 别名: 1-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): -1.0512601
• LogD (pH = 7.4): 0.71392614
• Log P: 1.7390387
• 摩尔折射率: 108.6519 cm^3
• 极化性: 36.860325 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: 1.59
• LOG S: -2.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5