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

• ChemBase编号: 857991
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: c1(c(n(nc1C)CC)C)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCN(CC1)C1CCNC1)C
• InChI: InChI=1S/C16H29N5/c1-4-21-14(3)16(13(2)18-21)12-19-7-9-20(10-8-19)15-5-6-17-11-15/h15,17H,4-12H2,1-3H3
• InChIKey: QKWTYCHGQJYTML-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-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9214196
• LogD (pH = 7.4): -2.9911988
• Log P: 0.46116012
• 摩尔折射率: 99.335 cm^3
• 极化性: 33.960308 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -0.18
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 4