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

• ChemBase编号: 336803
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c1(n(c(nn1)C1CCN(C(=O)N2CCN(CC2)C)CC1)C)Cn1nccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H28N8O/c1-22-10-12-25(13-11-22)18(27)24-8-4-15(5-9-24)17-21-20-16(23(17)2)14-26-7-3-6-19-26/h3,6-7,15H,4-5,8-14H2,1-2H3
• InChIKey: NBFHVRQNBBLDGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2707856
• LogD (pH = 7.4): -0.9777722
• Log P: -0.8589891
• 摩尔折射率: 115.9271 cm^3
• 极化性: 38.89371 Å^3
• 极化表面积: 75.32 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: 0.09
• LOG S: -3.3
• 极化表面积: 75.32 Å^2
• 可自由旋转的化学键: 3