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

• ChemBase编号: 438212
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(c(n(nc1C)CC)C)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C19H29N5/c1-4-24-17(3)19(16(2)21-24)15-23-10-6-9-22(11-12-23)14-18-7-5-8-20-13-18/h5,7-8,13H,4,6,9-12,14-15H2,1-3H3
• InChIKey: RRBXYFQKXTZHIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6855574
• LogD (pH = 7.4): 0.06135922
• Log P: 1.4441221
• 摩尔折射率: 111.3651 cm^3
• 极化性: 38.17859 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: 1.06
• LOG S: -0.18
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5