N-(2-hydroxyethyl)-3-{5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 667226
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)CCn1nc(cc1)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)CCn1ccc(n1)C
• InChI: InChI=1S/C18H28N6O2/c1-15-5-9-23(20-15)11-10-22-7-2-8-24-17(14-22)13-16(21-24)3-4-18(26)19-6-12-25/h5,9,13,25H,2-4,6-8,10-12,14H2,1H3,(H,19,26)
• InChIKey: GENFHZJPQLYODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{5-[2-(3-methylpyrazol-1-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(2-hydroxyethyl)-3-{5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.199042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0141718
• LogD (pH = 7.4): -1.3003113
• Log P: -0.805246
• 摩尔折射率: 122.3579 cm^3
• 极化性: 38.04359 Å^3
• 极化表面积: 88.21 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: -0.82
• LOG S: -2.44
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 8