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

• ChemBase编号: 790823
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1nc(c[nH]1)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C18H26N6O/c1-13-9-19-17(21-13)12-23-6-3-7-24-16(11-23)8-15(22-24)10-20-18(25)14-4-2-5-14/h8-9,14H,2-7,10-12H2,1H3,(H,19,21)(H,20,25)
• InChIKey: XLRPJMSHJWHTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(4-methyl-1H-imidazol-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-[(4-methyl-1H-imidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(4-methyl-1H-imidazol-2-yl)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: 13.700239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1950326
• LogD (pH = 7.4): 0.11117858
• Log P: 0.2119301
• 摩尔折射率: 107.1591 cm^3
• 极化性: 36.766403 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.74
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5