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

• ChemBase编号: 449163
• 分子式: C17H25ClN6O
• 平均质量: 364.873
• 单一同位素质量: 364.17783713
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H25ClN6O/c1-12-17(18)13(2)23(21-12)9-7-20-16(25)5-4-14-10-15-11-19-6-3-8-24(15)22-14/h10,19H,3-9,11H2,1-2H3,(H,20,25)
• InChIKey: WJWQFPQEDVEJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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: 14.770267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5909553
• LogD (pH = 7.4): -0.9690027
• Log P: 0.30541408
• 摩尔折射率: 120.7254 cm^3
• 极化性: 37.49541 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.44
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6