N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 783046
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1nc2c(n1CCCNC(=O)C1(CC1)c1ccc(cc1)F)cccc2
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H19FN4O/c20-15-8-6-14(7-9-15)19(10-11-19)18(25)21-12-3-13-24-17-5-2-1-4-16(17)22-23-24/h1-2,4-9H,3,10-13H2,(H,21,25)
• InChIKey: ALQBBFSGVTVUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.823616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.119093
• LogD (pH = 7.4): 3.1190972
• Log P: 3.1190972
• 摩尔折射率: 103.7447 cm^3
• 极化性: 36.379433 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6