N-[(5-{[1-(prop-2-en-1-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: 461874
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C20H28N6O/c1-2-7-25-14-16(11-22-25)13-24-8-4-9-26-19(15-24)10-18(23-26)12-21-20(27)17-5-3-6-17/h2,10-11,14,17H,1,3-9,12-13,15H2,(H,21,27)
• InChIKey: PZIMMXJBYPWIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[1-(prop-2-en-1-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-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• 别名: N-({5-[(1-allyl-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: 13.941696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61201495
• LogD (pH = 7.4): 0.9829208
• Log P: 1.2849734
• 摩尔折射率: 128.3519 cm^3
• 极化性: 40.267612 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.0
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7