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

• ChemBase编号: 371220
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cn(nc1)C(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H30N6O/c1-15(2)26-13-16(10-22-26)12-24-7-4-8-25-19(14-24)9-18(23-25)11-21-20(27)17-5-3-6-17/h9-10,13,15,17H,3-8,11-12,14H2,1-2H3,(H,21,27)
• InChIKey: YNARBCYBYLPULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(1-isopropylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1-isopropyl-1H-pyrazol-4-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: 13.942167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5113238
• LogD (pH = 7.4): 1.0544354
• Log P: 1.3271065
• 摩尔折射率: 128.3566 cm^3
• 极化性: 40.43132 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.06
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6