N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 344187
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: C1(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)(CC1)Cn1nccc1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C18H19FN4O/c1-22(11-15-10-13-9-14(19)3-4-16(13)21-15)17(24)18(5-6-18)12-23-8-2-7-20-23/h2-4,7-10,21H,5-6,11-12H2,1H3
• InChIKey: IJJBTILAFKLECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.722587
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.277591
• LogD (pH = 7.4): 2.2777226
• Log P: 2.2777243
• 摩尔折射率: 100.4273 cm^3
• 极化性: 34.949795 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.73
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5