3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(3-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 634454
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(c(nnc1)CCC(=O)N1CC(NCC1)c1ccccc1)C
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C16H21N5O/c1-20-12-18-19-15(20)7-8-16(22)21-10-9-17-14(11-21)13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3
• InChIKey: MMXFRDGAAGBHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(3-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-(3-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7527452
• LogD (pH = 7.4): -0.26211107
• Log P: -0.045350976
• 摩尔折射率: 86.1135 cm^3
• 极化性: 32.512733 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4