1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 566368
• 分子式: C19H29N9
• 平均质量: 383.49386
• 单一同位素质量: 383.25459197
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCn1nc(cc1C)C)C)Cn1ncnc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C19H29N9/c1-15-11-16(2)28(24-15)8-4-7-26-9-5-17(6-10-26)19-23-22-18(25(19)3)12-27-14-20-13-21-27/h11,13-14,17H,4-10,12H2,1-3H3
• InChIKey: YFLUGOGDGFBHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.3994625
• LogD (pH = 7.4): -1.9005895
• Log P: -0.112857096
• 摩尔折射率: 133.9088 cm^3
• 极化性: 40.625275 Å^3
• 极化表面积: 82.48 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: 6
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.59
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 7