N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 514087
• 分子式: C23H28F2N4O
• 平均质量: 414.4914264
• 单一同位素质量: 414.22311798
• SMILES: n1(c2c(cn1)C(NC(=O)C1(N3CCCC3)CCCC1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C23H28F2N4O/c24-16-8-9-21(18(25)14-16)29-20-7-5-6-19(17(20)15-26-29)27-22(30)23(10-1-2-11-23)28-12-3-4-13-28/h8-9,14-15,19H,1-7,10-13H2,(H,27,30)
• InChIKey: JAYRIVAVMOLTEC-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]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-(1-pyrrolidinyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.581741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9340638
• LogD (pH = 7.4): 2.6539416
• Log P: 3.9221148
• 摩尔折射率: 112.406 cm^3
• 极化性: 42.991203 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4