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

• ChemBase编号: 341955
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)CCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)CCc1cc2n(n1)CCCNC2)C)C
• InChI: InChI=1S/C19H30N6O/c1-5-24-15(4)19(14(3)22-24)13(2)21-18(26)8-7-16-11-17-12-20-9-6-10-25(17)23-16/h11,13,20H,5-10,12H2,1-4H3,(H,21,26)
• InChIKey: MRGGPJSOFPRBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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: 15.338885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5002007
• LogD (pH = 7.4): -0.87692904
• Log P: 0.39750463
• 摩尔折射率: 125.6116 cm^3
• 极化性: 39.160873 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: 0.09
• LOG S: -3.2
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6