N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-3-methoxypyrrolidine-1-carboxamide

• ChemBase编号: 687005
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(n(nc(c1)C)Cc1cc(Cl)ccc1)NC(=O)N1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)C(=O)Nc1cc(nn1Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H21ClN4O2/c1-12-8-16(19-17(23)21-7-6-15(11-21)24-2)22(20-12)10-13-4-3-5-14(18)9-13/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H,19,23)
• InChIKey: WEITXFAXIJFUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-3-methoxypyrrolidine-1-carboxamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-3-methoxypyrrolidine-1-carboxamide
• 别名: N-[1-(3-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-3-methoxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2025414
• LogD (pH = 7.4): 2.2030213
• Log P: 2.2030282
• 摩尔折射率: 105.1668 cm^3
• 极化性: 35.501595 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4