N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 373741
• 分子式: C24H30FN5O
• 平均质量: 423.5263032
• 单一同位素质量: 423.24343883
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C24H30FN5O/c1-28-12-3-4-23(28)21-16-22(27-26-21)24(31)29(2)17-19-10-14-30(15-11-19)13-9-18-5-7-20(25)8-6-18/h3-8,12,16,19H,9-11,13-15,17H2,1-2H3,(H,26,27)
• InChIKey: RITRWMFZXDBKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.496046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22362895
• LogD (pH = 7.4): 1.8378532
• Log P: 2.9666154
• 摩尔折射率: 122.645 cm^3
• 极化性: 46.92556 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.81
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 7