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

• ChemBase编号: 405393
• 分子式: C23H25F2N5O
• 平均质量: 425.4743064
• 单一同位素质量: 425.20271689
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1c3c(n[nH]1)CCCC3)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C23H25F2N5O/c24-14-8-10-22(17(25)12-14)30-21-7-3-6-18(16(21)13-26-30)27-23(31)11-9-20-15-4-1-2-5-19(15)28-29-20/h8,10,12-13,18H,1-7,9,11H2,(H,27,31)(H,28,29)
• InChIKey: MIQDTKGKVKBDRL-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-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.095615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7143643
• LogD (pH = 7.4): 3.715314
• Log P: 3.715326
• 摩尔折射率: 115.0832 cm^3
• 极化性: 42.9395 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: 3.38
• LOG S: -6.95
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5