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

• ChemBase编号: 351848
• 分子式: C14H19ClN6
• 平均质量: 306.79386
• 单一同位素质量: 306.13597232
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H19ClN6/c1-11-13(15)12(19-18-11)10-20-6-3-7-21(9-8-20)14-16-4-2-5-17-14/h2,4-5H,3,6-10H2,1H3,(H,18,19)
• InChIKey: ZPEZNGWSKYCTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.743339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32571933
• LogD (pH = 7.4): 1.3681194
• Log P: 1.4277177
• 摩尔折射率: 85.5862 cm^3
• 极化性: 31.612934 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.43
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3