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

• ChemBase编号: 840513
• 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)CCn1cnc3c1cccc3)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCn1cnc2c1cccc2
• InChI: InChI=1S/C23H21F2N5O/c24-15-8-9-21(17(25)12-15)30-20-7-3-5-18(16(20)13-27-30)28-23(31)10-11-29-14-26-19-4-1-2-6-22(19)29/h1-2,4,6,8-9,12-14,18H,3,5,7,10-11H2,(H,28,31)
• InChIKey: XIBQOMOUABMJDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.144476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1592848
• LogD (pH = 7.4): 3.4571793
• Log P: 3.4634917
• 摩尔折射率: 112.9885 cm^3
• 极化性: 43.918087 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.81
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5