3-(2-fluorophenyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 827574
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H19FN6O/c19-13-7-4-3-6-12(13)14-10-15(22-21-14)18(26)20-11-17-24-23-16-8-2-1-5-9-25(16)17/h3-4,6-7,10H,1-2,5,8-9,11H2,(H,20,26)(H,21,22)
• InChIKey: NRNSNXJPULFYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.069332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6286197
• LogD (pH = 7.4): 1.6201451
• Log P: 1.6291239
• 摩尔折射率: 97.1239 cm^3
• 极化性: 36.29954 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.99
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4