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

• ChemBase编号: 475067
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C26H31FN4O2/c1-30(26(32)24-17-23(28-29-24)22-5-3-4-6-25(22)33-2)18-20-12-15-31(16-13-20)14-11-19-7-9-21(27)10-8-19/h3-10,17,20H,11-16,18H2,1-2H3,(H,28,29)
• InChIKey: GVTLGHHVPFNVHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.366771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84285593
• LogD (pH = 7.4): 2.4549224
• Log P: 3.5198617
• 摩尔折射率: 129.5752 cm^3
• 极化性: 49.98476 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.76
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7