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

• ChemBase编号: 467688
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)C)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H27N7O/c1-26(2)14-18-23-25-20(27(18)3)16-9-11-28(12-10-16)21(29)17-13-22-24-19(17)15-7-5-4-6-8-15/h4-8,13,16H,9-12,14H2,1-3H3,(H,22,24)
• InChIKey: PISROHJTPYNCAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.812247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12166089
• LogD (pH = 7.4): 1.109076
• Log P: 1.1605824
• 摩尔折射率: 115.5557 cm^3
• 极化性: 43.740852 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.46
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5