3-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-N-cyclopentylpropanamide

• ChemBase编号: 660567
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n1(nc(nc1CCC(=O)NC1CCCC1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nc(nn1Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-13-20-17(9-10-18(24)21-16-7-2-3-8-16)23(22-13)12-14-5-4-6-15(19)11-14/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,21,24)
• InChIKey: YHPKOFXCUSHLAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-N-cyclopentylpropanamide
• IUPAC传统名: 3-{2-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}-N-cyclopentylpropanamide
• 别名: 3-[1-(3-chlorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 14.711238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1982846
• LogD (pH = 7.4): 3.19836
• Log P: 3.198361
• 摩尔折射率: 106.6434 cm^3
• 极化性: 36.457375 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.91
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6