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

• ChemBase编号: 602272
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-18(7-8-23(2)12-18)11-20-17(24)15-9-13(21-22-15)10-25-16-6-4-3-5-14(16)19/h3-6,9H,7-8,10-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: MUDDPUFKIBGDGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.134169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.142234
• LogD (pH = 7.4): 0.5328799
• Log P: 1.5641695
• 摩尔折射率: 94.4304 cm^3
• 极化性: 35.469074 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.55
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6