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

• ChemBase编号: 500423
• 分子式: C21H23F2N5O
• 平均质量: 399.4370264
• 单一同位素质量: 399.18706682
• SMILES: n1(c2c(cn1)C(NC(=O)CCn1c(ncc1)CC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1nccn1CCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C21H23F2N5O/c1-2-20-24-9-11-27(20)10-8-21(29)26-17-4-3-5-18-15(17)13-25-28(18)19-7-6-14(22)12-16(19)23/h6-7,9,11-13,17H,2-5,8,10H2,1H3,(H,26,29)
• InChIKey: HRDYRWQMJFEUAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.074835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8883328
• LogD (pH = 7.4): 2.6854227
• Log P: 2.882364
• 摩尔折射率: 106.1004 cm^3
• 极化性: 40.07568 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.19
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5