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

• ChemBase编号: 779244
• 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(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C16H22ClN5/c1-13-16(17)15(20-19-13)12-22-7-3-6-21(8-9-22)11-14-4-2-5-18-10-14/h2,4-5,10H,3,6-9,11-12H2,1H3,(H,19,20)
• InChIKey: WDNVQLOIKCCNMX-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-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.7433405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4256178
• LogD (pH = 7.4): 0.3503908
• Log P: 1.2881225
• 摩尔折射率: 90.9331 cm^3
• 极化性: 34.703438 Å^3
• 极化表面积: 48.05 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: 1.16
• LOG S: -0.21
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4