methyl[2-(4-methyl-1H-pyrazol-1-yl)ethyl]{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 332465
• 分子式: C22H31N7
• 平均质量: 393.52844
• 单一同位素质量: 393.26409403
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN(CCn1ncc(c1)C)C
• Canonical SMILES: CN(Cc1nnc(n1c1ccccc1)CC1CCNCC1)CCn1ncc(c1)C
• InChI: InChI=1S/C22H31N7/c1-18-15-24-28(16-18)13-12-27(2)17-22-26-25-21(14-19-8-10-23-11-9-19)29(22)20-6-4-3-5-7-20/h3-7,15-16,19,23H,8-14,17H2,1-2H3
• InChIKey: GPZCIXWGVADYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1H-pyrazol-1-yl)ethyl]{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: methyl[2-(4-methylpyrazol-1-yl)ethyl]{[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: N-methyl-2-(4-methyl-1H-pyrazol-1-yl)-N-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2979777
• LogD (pH = 7.4): -0.8742729
• Log P: 1.9487683
• 摩尔折射率: 139.5733 cm^3
• 极化性: 45.29105 Å^3
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.48
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 8