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

• ChemBase编号: 316727
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: n1(c(nc(n1)CC(=O)N)CCC(=O)NC1CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nc(nn1c1cccc(c1)Cl)CC(=O)N
• InChI: InChI=1S/C18H22ClN5O2/c19-12-4-3-7-14(10-12)24-17(22-16(23-24)11-15(20)25)8-9-18(26)21-13-5-1-2-6-13/h3-4,7,10,13H,1-2,5-6,8-9,11H2,(H2,20,25)(H,21,26)
• InChIKey: KSMPNFPWPFLVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(carbamoylmethyl)-1-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-cyclopentylpropanamide
• IUPAC传统名: 3-[5-(carbamoylmethyl)-2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-cyclopentylpropanamide
• 别名: 3-[3-(2-amino-2-oxoethyl)-1-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 14.501104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.164631
• LogD (pH = 7.4): 2.1646416
• Log P: 2.1646416
• 摩尔折射率: 99.6554 cm^3
• 极化性: 38.521973 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7