N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 406825
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(ncnn1C)C(C1CC1)NC(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(NC(c1ncnn1C)C1CC1)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H30N6O/c1-16-4-3-5-18(14-16)27-12-10-26(11-13-27)9-8-19(28)24-20(17-6-7-17)21-22-15-23-25(21)2/h3-5,14-15,17,20H,6-13H2,1-2H3,(H,24,28)
• InChIKey: UOGNBOIKWBWYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• 别名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.924783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3975178
• LogD (pH = 7.4): 1.3703222
• Log P: 2.1050737
• 摩尔折射率: 122.7852 cm^3
• 极化性: 42.04839 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.33
• LOG S: -3.12
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7