{1-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase编号: 323396
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(n2nnc(c2)CN)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)n1nnc(c1)CN)C
• InChI: InChI=1S/C16H25N7O/c1-3-4-12-9-15(21(2)19-12)16(24)22-7-5-14(6-8-22)23-11-13(10-17)18-20-23/h9,11,14H,3-8,10,17H2,1-2H3
• InChIKey: MFZLKAZDUULHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC传统名: {1-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanamine
• 别名: 1-(1-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.604329
• LogD (pH = 7.4): -0.9386435
• Log P: -0.040318877
• 摩尔折射率: 114.2627 cm^3
• 极化性: 34.583504 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.95
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5