N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(2-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 426728
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1F)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H22FN5O/c1-26(12-19-14-8-3-2-4-10-16(14)22-25-19)20(27)18-11-17(23-24-18)13-7-5-6-9-15(13)21/h5-7,9,11H,2-4,8,10,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: APDWCCOCNWNTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(2-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2-fluorophenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.044909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4420068
• LogD (pH = 7.4): 3.4327579
• Log P: 3.4422464
• 摩尔折射率: 103.3678 cm^3
• 极化性: 38.991573 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.33
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4