1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 596872
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: c1(c(n(nc1)C)C)CN1CC(c2c(cn[nH]2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C18H29N5/c1-13(2)8-16-9-19-21-18(16)15-6-5-7-23(11-15)12-17-10-20-22(4)14(17)3/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,19,21)
• InChIKey: YTTUMRHWPYRERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-isobutyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.367632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4091311
• LogD (pH = 7.4): 1.2593921
• Log P: 2.690619
• 摩尔折射率: 107.7743 cm^3
• 极化性: 36.114765 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.1
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4