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

• ChemBase编号: 677841
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1C1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C19H27N7O/c1-24(2)13-18-22-23-19(25(18)3)14-7-10-26(11-8-14)12-15-4-5-17(27-15)16-6-9-20-21-16/h4-6,9,14H,7-8,10-13H2,1-3H3,(H,20,21)
• InChIKey: IIYXUOUFQHMLMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1243424
• LogD (pH = 7.4): -0.34060478
• Log P: 0.7842345
• 摩尔折射率: 107.495 cm^3
• 极化性: 41.068188 Å^3
• 极化表面积: 79.01 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.71
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 6