1-methyl-3-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-phenylurea

• ChemBase编号: 823605
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12n(nc(c1)CNC(=O)N(c1ccccc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)N(c1ccccc1)C)C
• InChI: InChI=1S/C20H29N5O/c1-16(2)14-24-10-7-11-25-19(15-24)12-17(22-25)13-21-20(26)23(3)18-8-5-4-6-9-18/h4-6,8-9,12,16H,7,10-11,13-15H2,1-3H3,(H,21,26)
• InChIKey: XMCHPJIMNRYFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-phenylurea
• IUPAC传统名: 1-methyl-3-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-phenylurea
• 别名: N'-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N-methyl-N-phenylurea

理论计算性质

JChem

• Acid pKa: 15.451455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67171663
• LogD (pH = 7.4): 1.0816842
• Log P: 2.1930938
• 摩尔折射率: 115.6649 cm^3
• 极化性: 40.030025 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5