N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 525837
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H22FN5O/c1-13-8-14(2)26(25-13)12-20(6-7-20)11-22-19(27)17-10-23-24-18(17)15-4-3-5-16(21)9-15/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: XHZDNJGJHKJHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.69291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6528716
• LogD (pH = 7.4): 2.6537166
• Log P: 2.6559453
• 摩尔折射率: 113.2572 cm^3
• 极化性: 38.986515 Å^3
• 极化表面积: 75.6 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: 2.55
• LOG S: -4.06
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6