N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 824501
• 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)c1c([nH]cc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cc[nH]c1C)C1CCC1
• InChI: InChI=1S/C19H25N5O2/c1-13-17(6-7-20-13)18(25)21-11-15-10-16-12-23(8-3-9-24(16)22-15)19(26)14-4-2-5-14/h6-7,10,14,20H,2-5,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: HLEGCZUPGDMWCZ-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)-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-1H-pyrrole-3-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018426
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.76187587
• LogD (pH = 7.4): 0.7619041
• Log P: 0.7619046
• 摩尔折射率: 110.5234 cm^3
• 极化性: 37.225372 Å^3
• 极化表面积: 83.02 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: 2
• Log P: 0.3
• LOG S: -3.36
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4