1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol

• ChemBase编号: 618632
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(nc(on1)C)N1CC(CN(Cc2cc(n[nH]2)C2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1noc(n1)C)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H22N6O2/c1-10-16-15(19-23-10)21-5-4-20(8-13(22)9-21)7-12-6-14(18-17-12)11-2-3-11/h6,11,13,22H,2-5,7-9H2,1H3,(H,17,18)
• InChIKey: PTZDLYNVJODBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.171352
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43806756
• LogD (pH = 7.4): 0.5817313
• Log P: 0.6377754
• 摩尔折射率: 87.6702 cm^3
• 极化性: 31.985523 Å^3
• 极化表面积: 94.31 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: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -1.24
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 4