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

• ChemBase编号: 425778
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H27N7O/c1-2-24-18(20-12-21-24)17(13-4-5-13)22-16(26)7-6-14-10-15-11-19-8-3-9-25(15)23-14/h10,12-13,17,19H,2-9,11H2,1H3,(H,22,26)
• InChIKey: OBDDULHMTSKKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-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: 12.74386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8666928
• LogD (pH = 7.4): -1.2452302
• Log P: 0.02917849
• 摩尔折射率: 121.64 cm^3
• 极化性: 37.73033 Å^3
• 极化表面积: 89.66 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: -0.89
• LOG S: -2.36
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7