N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 438817
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(C(=O)NC(c2n(ccn2)C)C2CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C18H18FN5O/c1-24-8-7-20-17(24)16(11-5-6-11)22-18(25)14-10-21-23-15(14)12-3-2-4-13(19)9-12/h2-4,7-11,16H,5-6H2,1H3,(H,21,23)(H,22,25)
• InChIKey: ANQAIGDEUHFQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.632868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9164097
• LogD (pH = 7.4): 2.405611
• Log P: 2.422903
• 摩尔折射率: 92.1795 cm^3
• 极化性: 35.39151 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.97
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5