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

• ChemBase编号: 649010
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CCCCCC
• Canonical SMILES: CCCCCCN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H32N4O/c1-2-3-4-5-10-22-11-7-12-23-18(15-22)13-17(21-23)14-20-19(24)16-8-6-9-16/h13,16H,2-12,14-15H2,1H3,(H,20,24)
• InChIKey: RAKYNTDEUICGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-hexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-hexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-[(5-hexyl-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: 14.26895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1387631
• LogD (pH = 7.4): 1.630358
• Log P: 2.6144266
• 摩尔折射率: 108.7488 cm^3
• 极化性: 37.790993 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8