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

• ChemBase编号: 383654
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C22H31FN4O/c1-16(2)20-13-21(25-24-20)22(28)26(3)14-18-5-4-11-27(15-18)12-10-17-6-8-19(23)9-7-17/h6-9,13,16,18H,4-5,10-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: ZWUYDSDWRGMUHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.822792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34843862
• LogD (pH = 7.4): 1.9341397
• Log P: 3.1655269
• 摩尔折射率: 112.0419 cm^3
• 极化性: 41.96394 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.97
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6