N-(2-hydroxyethyl)-3-[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 474644
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1cnccc1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O2/c24-10-7-20-18(25)5-4-16-11-17-14-22(8-2-9-23(17)21-16)13-15-3-1-6-19-12-15/h1,3,6,11-12,24H,2,4-5,7-10,13-14H2,(H,20,25)
• InChIKey: AEABOOXQBUWKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-[5-(pyridin-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-(2-hydroxyethyl)-3-[5-(3-pyridinylmethyl)-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: 15.186796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.670795
• LogD (pH = 7.4): -1.0224773
• Log P: -0.6593964
• 摩尔折射率: 107.2297 cm^3
• 极化性: 36.793797 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: -1.67
• LOG S: -0.29
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7