N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 393274
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2cnn3c2nccc3)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H27N5O2/c1-2-3-8-18-16-26(15-17-7-4-5-9-20(17)29-18)13-11-24-22(28)19-14-25-27-12-6-10-23-21(19)27/h4-7,9-10,12,14,18H,2-3,8,11,13,15-16H2,1H3,(H,24,28)
• InChIKey: GRYSOFUAWHVXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.777912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1606278
• LogD (pH = 7.4): 2.7107837
• Log P: 2.9694452
• 摩尔折射率: 123.0194 cm^3
• 极化性: 42.86887 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.61
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5