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

• ChemBase编号: 677730
• 分子式: C18H26ClN5
• 平均质量: 347.88554
• 单一同位素质量: 347.18767354
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCN(CC1)Cc1ccncc1)Cl)C
• InChI: InChI=1S/C18H26ClN5/c1-3-17-16(18(19)22(2)21-17)14-24-10-4-9-23(11-12-24)13-15-5-7-20-8-6-15/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: SLBZEVPHNAONHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9275857
• LogD (pH = 7.4): 0.8537822
• Log P: 1.907344
• 摩尔折射率: 110.8996 cm^3
• 极化性: 38.305866 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -0.7
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5