1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 834719
• 分子式: C20H21FN6O2
• 平均质量: 396.4181432
• 单一同位素质量: 396.17100216
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H21FN6O2/c21-15-4-1-5-17(12-15)29-14-16-13-18(25-24-16)19(28)26-8-3-9-27(11-10-26)20-22-6-2-7-23-20/h1-2,4-7,12-13H,3,8-11,14H2,(H,24,25)
• InChIKey: FNJAWQVHNGTXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 10.082717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1420574
• LogD (pH = 7.4): 2.1433463
• Log P: 2.1442528
• 摩尔折射率: 107.4392 cm^3
• 极化性: 39.244827 Å^3
• 极化表面积: 87.24 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -5.22
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5