N-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyacetamide

• ChemBase编号: 761893
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc(ccc1)CCN
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cccc(c1)CCN
• InChI: InChI=1S/C20H29N5O2/c1-27-15-20(26)22-12-18-11-19-14-24(8-3-9-25(19)23-18)13-17-5-2-4-16(10-17)6-7-21/h2,4-5,10-11H,3,6-9,12-15,21H2,1H3,(H,22,26)
• InChIKey: AONRFEFMXUHMPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.859287
• LogD (pH = 7.4): -2.5107572
• Log P: 0.1418067
• 摩尔折射率: 117.9674 cm^3
• 极化性: 41.044437 Å^3
• 极化表面积: 85.41 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: 2
• Log P: -0.84
• LOG S: -2.5
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 8