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

• ChemBase编号: 835619
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: c12n(nc(c1)CNC(=O)N1CCN(CC1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H32N6O/c1-15(2)13-22-5-4-6-24-17(14-22)11-16(20-24)12-19-18(25)23-9-7-21(3)8-10-23/h11,15H,4-10,12-14H2,1-3H3,(H,19,25)
• InChIKey: VDIFYGBEBLDPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazine-1-carboxamide
• IUPAC传统名: 4-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazine-1-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0122523
• LogD (pH = 7.4): -0.8808213
• Log P: 0.38225484
• 摩尔折射率: 111.9374 cm^3
• 极化性: 38.615047 Å^3
• 极化表面积: 56.64 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.13
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 4