1-{5-[(2-{[(2-methoxyethyl)(methyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-1-methyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 512655
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12n(nc(c1)CN(CCOC)C)CCCN(C2)Cc1n(cc(c1)C(=O)C)C
• Canonical SMILES: COCCN(Cc1nn2c(c1)CN(CCC2)Cc1cc(cn1C)C(=O)C)C
• InChI: InChI=1S/C20H31N5O2/c1-16(26)17-10-19(23(3)12-17)14-24-6-5-7-25-20(15-24)11-18(21-25)13-22(2)8-9-27-4/h10-12H,5-9,13-15H2,1-4H3
• InChIKey: CZNRPVGMYDNGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2-{[(2-methoxyethyl)(methyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-1-methyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(2-{[(2-methoxyethyl)(methyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-1-methylpyrrol-3-yl}ethanone
• 别名: 1-(5-{[2-{[(2-methoxyethyl)(methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896879
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3139533
• LogD (pH = 7.4): 0.4882465
• Log P: 0.63251364
• 摩尔折射率: 119.8904 cm^3
• 极化性: 41.28181 Å^3
• 极化表面积: 55.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.07
• LOG S: -0.001
• 极化表面积: 55.53 Å^2
• 可自由旋转的化学键: 8