1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 777681
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCCc1cn[nH]c1
• InChI: InChI=1S/C18H25N5O/c1-15-12-19-7-6-17(15)22-8-3-9-23(11-10-22)18(24)5-2-4-16-13-20-21-14-16/h6-7,12-14H,2-5,8-11H2,1H3,(H,20,21)
• InChIKey: GWDXXTOYOFDZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-(3-methyl-4-pyridinyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.318203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55406386
• LogD (pH = 7.4): 0.6144042
• Log P: 1.5386734
• 摩尔折射率: 96.1689 cm^3
• 极化性: 35.78601 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.94
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5