4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 366277
• 分子式: C18H33N7O
• 平均质量: 363.50092
• 单一同位素质量: 363.27465871
• SMILES: n1(c(nnc1C1CCN(C(=O)NC(C)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C18H33N7O/c1-14(2)19-18(26)25-7-5-15(6-8-25)17-21-20-16(23(17)4)13-24-11-9-22(3)10-12-24/h14-15H,5-13H2,1-4H3,(H,19,26)
• InChIKey: PIQPWUULCMUJJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-isopropyl-4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• 别名: N-isopropyl-4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.02047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8112342
• LogD (pH = 7.4): -1.0771585
• Log P: -0.5202186
• 摩尔折射率: 105.2245 cm^3
• 极化性: 39.594936 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.37
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 4