N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 341546
• 分子式: C22H20FN7O
• 平均质量: 417.4389032
• 单一同位素质量: 417.17133652
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccc(Cn3nnnc3)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C22H20FN7O/c23-18-4-1-2-6-21(18)30-20-7-3-5-19(17(20)12-25-30)26-22(31)16-10-8-15(9-11-16)13-29-14-24-27-28-29/h1-2,4,6,8-12,14,19H,3,5,7,13H2,(H,26,31)
• InChIKey: ASJCKIXYNOCIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.988481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.857305
• LogD (pH = 7.4): 2.8573804
• Log P: 2.8573813
• 摩尔折射率: 127.5263 cm^3
• 极化性: 42.494453 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.06
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5