1-methyl-4-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)piperazine

• ChemBase编号: 589278
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: n1(ncc(c1)CN1CC(N2CCN(CC2)C)CC1)C(C)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H29N5/c1-14(2)21-12-15(10-17-21)11-19-5-4-16(13-19)20-8-6-18(3)7-9-20/h10,12,14,16H,4-9,11,13H2,1-3H3
• InChIKey: ARGFFVGVQRSCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-{1-[(1-isopropylpyrazol-4-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• 别名: 1-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.933542
• LogD (pH = 7.4): -0.71163917
• Log P: 0.9298516
• 摩尔折射率: 99.3073 cm^3
• 极化性: 34.12165 Å^3
• 极化表面积: 27.54 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: 0
• Log P: -0.8
• LOG S: 0.36
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4