N-[(5-{[5-(hydroxymethyl)furan-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 765597
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H26N4O3/c24-13-18-6-5-17(26-18)12-22-7-2-8-23-16(11-22)9-15(21-23)10-20-19(25)14-3-1-4-14/h5-6,9,14,24H,1-4,7-8,10-13H2,(H,20,25)
• InChIKey: POZJLCOOGWZJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[5-(hydroxymethyl)furan-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-[(5-{[5-(hydroxymethyl)furan-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• 别名: N-[(5-{[5-(hydroxymethyl)-2-furyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.403103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1123996
• LogD (pH = 7.4): 0.20968172
• Log P: 0.3387615
• 摩尔折射率: 109.3701 cm^3
• 极化性: 37.524998 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.03
• LOG S: -2.24
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6