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

• ChemBase编号: 646224
• 分子式: C20H28N8O
• 平均质量: 396.48932
• 单一同位素质量: 396.23860756
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3nccc3)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H28N8O/c1-4-9-28-15(2)17(13-22-28)20(29)26-11-6-16(7-12-26)19-24-23-18(25(19)3)14-27-10-5-8-21-27/h5,8,10,13,16H,4,6-7,9,11-12,14H2,1-3H3
• InChIKey: ZGYSCHBPMDXGNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54067695
• LogD (pH = 7.4): 0.5410067
• Log P: 0.5410109
• 摩尔折射率: 135.4031 cm^3
• 极化性: 41.154495 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.68
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6