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

• ChemBase编号: 364266
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C18H29N5/c1-4-23-16(3)18(15(2)20-23)14-21-11-6-17(7-12-21)8-13-22-10-5-9-19-22/h5,9-10,17H,4,6-8,11-14H2,1-3H3
• InChIKey: MXUIURXSRGBVEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9912861
• LogD (pH = 7.4): 0.6852367
• Log P: 2.0952003
• 摩尔折射率: 117.9143 cm^3
• 极化性: 36.112614 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.06
• LOG S: -2.25
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6