1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 762639
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(cn(nc1)CC)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H25N5/c1-3-22-14-16(12-19-22)13-20-7-4-8-21(10-9-20)17-5-6-18-15(2)11-17/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3
• InChIKey: VHSWQQISMLUTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.595531
• LogD (pH = 7.4): -0.629116
• Log P: 1.4112079
• 摩尔折射率: 102.1013 cm^3
• 极化性: 34.180767 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.68
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4