N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 770934
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H25N3O3/c1-22(12-19(13-23)8-3-4-9-19)18(24)17-11-16(20-21-17)14-6-5-7-15(10-14)25-2/h5-7,10-11,23H,3-4,8-9,12-13H2,1-2H3,(H,20,21)
• InChIKey: QDFPMNIKBOAAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-5-(3-methoxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.335278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1376934
• LogD (pH = 7.4): 2.1328833
• Log P: 2.137772
• 摩尔折射率: 97.0389 cm^3
• 极化性: 38.063667 Å^3
• 极化表面积: 78.45 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: 0.87
• LOG S: -2.45
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6