1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 739514
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(NCc3cn(nc3)C)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)C
• InChI: InChI=1S/C21H28N6/c1-16-12-17(2)27(24-16)21-6-4-20(5-7-21)26-10-8-19(9-11-26)22-13-18-14-23-25(3)15-18/h4-7,12,14-15,19,22H,8-11,13H2,1-3H3
• InChIKey: KVRYTLKRIUTBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.957489
• LogD (pH = 7.4): 0.52587056
• Log P: 2.294131
• 摩尔折射率: 122.2619 cm^3
• 极化性: 42.084282 Å^3
• 极化表面积: 50.91 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.11
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5