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

• ChemBase编号: 396551
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(NCc3n[nH]c(c3)C3CC3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)N1CCC(CC1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C23H30N6/c1-16-13-17(2)29(27-16)22-7-5-21(6-8-22)28-11-9-19(10-12-28)24-15-20-14-23(26-25-20)18-3-4-18/h5-8,13-14,18-19,24H,3-4,9-12,15H2,1-2H3,(H,25,26)
• InChIKey: QQOBOUYPBAZQRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.075855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.02044703
• LogD (pH = 7.4): 1.8183523
• Log P: 2.8752575
• 摩尔折射率: 118.8668 cm^3
• 极化性: 45.04064 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.89
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6