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

• ChemBase编号: 615462
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: CN(Cc1nnc(n1C)CC1CCNCC1)Cc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C21H29N7/c1-27(14-18-13-19(24-23-18)17-6-4-3-5-7-17)15-21-26-25-20(28(21)2)12-16-8-10-22-11-9-16/h3-7,13,16,22H,8-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: LFZUGUMXUNZVIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.548245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1296306
• LogD (pH = 7.4): -1.550875
• Log P: 1.0255857
• 摩尔折射率: 114.2343 cm^3
• 极化性: 44.204697 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.87
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 7