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

• ChemBase编号: 479683
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C)C
• InChI: InChI=1S/C23H33FN4O/c1-17(2)13-21-15-22(26-25-21)23(29)27(3)16-19-8-11-28(12-9-19)10-7-18-5-4-6-20(24)14-18/h4-6,14-15,17,19H,7-13,16H2,1-3H3,(H,25,26)
• InChIKey: CMAZCNBUZBYIAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.783872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77303666
• LogD (pH = 7.4): 2.509737
• Log P: 3.498684
• 摩尔折射率: 116.7158 cm^3
• 极化性: 43.804066 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.15
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7