3-(1H-1,3-benzodiazol-2-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase编号: 519615
• 分子式: C23H21F2N5O
• 平均质量: 421.4425464
• 单一同位素质量: 421.17141676
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1nc3c([nH]1)cccc3)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H21F2N5O/c24-14-8-9-21(16(25)12-14)30-20-7-3-6-17(15(20)13-26-30)29-23(31)11-10-22-27-18-4-1-2-5-19(18)28-22/h1-2,4-5,8-9,12-13,17H,3,6-7,10-11H2,(H,27,28)(H,29,31)
• InChIKey: OBTOSQWEMGCKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.822266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.238975
• LogD (pH = 7.4): 3.4687445
• Log P: 3.472747
• 摩尔折射率: 112.6418 cm^3
• 极化性: 43.917824 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -6.81
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5