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

• ChemBase编号: 576721
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1nc(ccc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(n1)C)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)12-23-8-5-9-24-17(13-23)10-16(22-24)11-20-19(25)18-7-4-6-15(3)21-18/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3,(H,20,25)
• InChIKey: CDSHTCXLNAINRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2898624
• LogD (pH = 7.4): 0.4636312
• Log P: 1.5750512
• 摩尔折射率: 110.1503 cm^3
• 极化性: 37.720467 Å^3
• 极化表面积: 63.05 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: 1.65
• LOG S: -3.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5