N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 442818
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1n[nH]c(c1)COc1c(F)cccc1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H21FN4O3/c20-15-3-1-2-4-17(15)27-11-13-8-16(23-22-13)19(26)21-9-12-7-18(25)24(10-12)14-5-6-14/h1-4,8,12,14H,5-7,9-11H2,(H,21,26)(H,22,23)
• InChIKey: SXRMTMNEPZAPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-5-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.113999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9650563
• LogD (pH = 7.4): 0.9570554
• Log P: 0.9651607
• 摩尔折射率: 96.9242 cm^3
• 极化性: 36.332977 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -4.71
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7