1-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 851266
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1n(c(cc1C(C)C)CN1CCN(c2ncccn2)CCC1)C
• Canonical SMILES: CC(c1cc(n(n1)C)CN1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C17H26N6/c1-14(2)16-12-15(21(3)20-16)13-22-8-5-9-23(11-10-22)17-18-6-4-7-19-17/h4,6-7,12,14H,5,8-11,13H2,1-3H3
• InChIKey: RIUAKOJFNLPOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(5-isopropyl-2-methylpyrazol-3-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)methyl]-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2648563
• LogD (pH = 7.4): 1.8735667
• Log P: 2.1908712
• 摩尔折射率: 105.1988 cm^3
• 极化性: 35.12867 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.34
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3