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

• ChemBase编号: 676435
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c12n(nc(c1)CNC(=O)C1N(C)CCCCC1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)14-24-10-7-11-25-18(15-24)12-17(22-25)13-21-20(26)19-8-5-4-6-9-23(19)3/h12,16,19H,4-11,13-15H2,1-3H3,(H,21,26)
• InChIKey: GHTLOGRBAWMGIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.471627
• LogD (pH = 7.4): 0.040717173
• Log P: 1.8197182
• 摩尔折射率: 117.3345 cm^3
• 极化性: 41.1599 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.0
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5