1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-phenyl-1,4-diazepane

• ChemBase编号: 597195
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-15-17(14-20-18-8-9-21-24(15)18)19(25)23-11-5-10-22(12-13-23)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3
• InChIKey: YCQPIAIGGNEHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-phenyl-1,4-diazepane
• IUPAC传统名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-4-phenyl-1,4-diazepane
• 别名: 7-methyl-6-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.865279
• LogD (pH = 7.4): 1.9475691
• Log P: 1.9487259
• 摩尔折射率: 109.2091 cm^3
• 极化性: 36.201756 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.78
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2