N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 598287
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC1CN(c2c(F)cccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC1CCN(C1)c1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O/c1-3-9-24-13-16(14(2)22-24)19(25)21-11-15-8-10-23(12-15)18-7-5-4-6-17(18)20/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,25)
• InChIKey: RXYAJSIPRJSFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{[1-(2-fluorophenyl)-3-pyrrolidinyl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.3

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.4932785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6041827
• LogD (pH = 7.4): 2.6043375
• Log P: 2.6043398
• 摩尔折射率: 109.0848 cm^3
• 极化性: 36.06939 Å^3
• 极化表面积: 50.16 Å^2