N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 595179
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: n1(c2c(cn1)C(NC(=O)C1(CC1)CO)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: OCC1(CC1)C(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H19F2N3O2/c19-11-6-12(20)8-13(7-11)23-16-3-1-2-15(14(16)9-21-23)22-17(25)18(10-24)4-5-18/h6-9,15,24H,1-5,10H2,(H,22,25)
• InChIKey: LJKOLVCCBNUODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-(hydroxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.730148
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0969286
• LogD (pH = 7.4): 2.0970063
• Log P: 2.0970092
• 摩尔折射率: 88.6579 cm^3
• 极化性: 33.67558 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.42
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4