5-(3-fluorophenoxymethyl)-N-[1-(hydroxymethyl)cycloheptyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 725542
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC1(CO)CCCCCC1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O3/c20-14-6-5-7-16(10-14)26-12-15-11-17(23-22-15)18(25)21-19(13-24)8-3-1-2-4-9-19/h5-7,10-11,24H,1-4,8-9,12-13H2,(H,21,25)(H,22,23)
• InChIKey: PBZMSVMJADJFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[1-(hydroxymethyl)cycloheptyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[1-(hydroxymethyl)cycloheptyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[1-(hydroxymethyl)cycloheptyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.103812
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8445005
• LogD (pH = 7.4): 2.8363116
• Log P: 2.8446074
• 摩尔折射率: 96.3153 cm^3
• 极化性: 36.428 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6