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

• ChemBase编号: 594911
• 分子式: C16H22ClN5
• 平均质量: 319.83238
• 单一同位素质量: 319.15637341
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C16H22ClN5/c1-12-10-18-5-4-15(12)22-7-3-6-21(8-9-22)11-14-16(17)13(2)19-20-14/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: SYSKIHBNMHWKBM-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-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.74335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37505206
• LogD (pH = 7.4): 0.93757653
• Log P: 1.968191
• 摩尔折射率: 91.8602 cm^3
• 极化性: 34.24342 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.71
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3