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

• ChemBase编号: 764498
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12n(nc(c1)CNC(=O)c1n(ccc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cccn1C)C1CCC1
• InChI: InChI=1S/C19H25N5O2/c1-22-8-3-7-17(22)18(25)20-12-15-11-16-13-23(9-4-10-24(16)21-15)19(26)14-5-2-6-14/h3,7-8,11,14H,2,4-6,9-10,12-13H2,1H3,(H,20,25)
• InChIKey: LVYRLNVXEJMHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpyrrole-2-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.556833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70599174
• LogD (pH = 7.4): 0.7060201
• Log P: 0.7060205
• 摩尔折射率: 110.1479 cm^3
• 极化性: 37.22217 Å^3
• 极化表面积: 72.16 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.71
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4