1-methyl-4-{3-methyl-5-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase编号: 844154
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: c1(c2cc(c3c(nn(c3C)C)C)nn2C)n(nc(n1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cc(nn1C)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H28N8/c1-12-18(13(2)25(5)21-12)16-11-17(26(6)23-16)19-20-14(3)22-27(19)15-7-9-24(4)10-8-15/h11,15H,7-10H2,1-6H3
• InChIKey: MQMOOFOKWCPPCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-methyl-5-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{3-methyl-5-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazol-3-yl]-1,2,4-triazol-1-yl}piperidine
• 别名: 1,1',3',5'-tetramethyl-5-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9986926
• LogD (pH = 7.4): -0.31969574
• Log P: 1.2330635
• 摩尔折射率: 151.5023 cm^3
• 极化性: 41.676167 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.86
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 3