[(5-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 325000
• 分子式: C19H33N7
• 平均质量: 359.51222
• 单一同位素质量: 359.27974409
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2n[nH]c(c2)C(C)(C)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H33N7/c1-19(2,3)16-10-15(20-21-16)12-26-9-7-8-14(11-26)18-23-22-17(25(18)6)13-24(4)5/h10,14H,7-9,11-13H2,1-6H3,(H,20,21)
• InChIKey: BRLHCJSCNJXKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 13.915059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4479032
• LogD (pH = 7.4): 1.1364821
• Log P: 1.4733478
• 摩尔折射率: 108.3296 cm^3
• 极化性: 40.526997 Å^3
• 极化表面积: 65.87 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: 1
• Log P: 1.54
• LOG S: -2.13
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6