1-(4-fluorophenyl)-N-[3-(1H-indazol-1-yl)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 671778
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: C1(CC1)(C(=O)NCCCn1ncc2c1cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C20H20FN3O/c21-17-8-6-16(7-9-17)20(10-11-20)19(25)22-12-3-13-24-18-5-2-1-4-15(18)14-23-24/h1-2,4-9,14H,3,10-13H2,(H,22,25)
• InChIKey: SJZNWXWEOVJASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[3-(1H-indazol-1-yl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[3-(indazol-1-yl)propyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[3-(1H-indazol-1-yl)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.899989
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.114109
• LogD (pH = 7.4): 3.1141226
• Log P: 3.1141226
• 摩尔折射率: 105.7597 cm^3
• 极化性: 37.248463 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.33
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6