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

• ChemBase编号: 607536
• 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)cn(nc1)C(C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnn(c1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-17(2)25-16-19(15-22-25)21(26)24(20-10-12-23(3)13-11-20)14-9-18-7-5-4-6-8-18/h4-8,15-17,20H,9-14H2,1-3H3
• InChIKey: DEHXMBFYBDGFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrazole-4-carboxamide
• 别名: 1-isopropyl-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): -0.27747917
• LogD (pH = 7.4): 1.487754
• Log P: 2.5124218
• 摩尔折射率: 117.8193 cm^3
• 极化性: 40.54641 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: 2.47
• LOG S: -3.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6