N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 821576
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCC1(N(CC)C)CCCC1
• Canonical SMILES: CCN(C1(CCCC1)CNC(=O)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-3-24(2)19(9-4-5-10-19)13-21-18(25)16-12-22-23-17(16)14-7-6-8-15(20)11-14/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: CYPIUONBNVSQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.727763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23820285
• LogD (pH = 7.4): 0.91969544
• Log P: 2.6268575
• 摩尔折射率: 97.7716 cm^3
• 极化性: 37.9454 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.83
• LOG S: -4.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6