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

• ChemBase编号: 530925
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(c(n(nc1C)CCO)C)NC(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: OCCn1nc(c(c1C)NC(=O)CCc1cc2n(n1)CCCNC2)C
• InChI: InChI=1S/C17H26N6O2/c1-12-17(13(2)22(20-12)8-9-24)19-16(25)5-4-14-10-15-11-18-6-3-7-23(15)21-14/h10,18,24H,3-9,11H2,1-2H3,(H,19,25)
• InChIKey: JOJOHRLLOPPGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-(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: 11.821232
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.669382
• LogD (pH = 7.4): -2.0473084
• Log P: -0.772885
• 摩尔折射率: 119.6823 cm^3
• 极化性: 36.12174 Å^3
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.56
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 6