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

• ChemBase编号: 419173
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1n(C3CC3)ccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cccn1C1CC1)C1CCC1
• InChI: InChI=1S/C21H27N5O2/c27-20(19-6-2-10-25(19)17-7-8-17)22-13-16-12-18-14-24(9-3-11-26(18)23-16)21(28)15-4-1-5-15/h2,6,10,12,15,17H,1,3-5,7-9,11,13-14H2,(H,22,27)
• InChIKey: KYJOKINAUZOPOF-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-cyclopropyl-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-cyclopropylpyrrole-2-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-cyclopropyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.517657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1715562
• LogD (pH = 7.4): 1.1715846
• Log P: 1.171585
• 摩尔折射率: 117.3591 cm^3
• 极化性: 40.173004 Å^3
• 极化表面积: 72.16 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: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.46
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5