2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 615664
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2nn3c(c2)CN(C(=O)NCC=C)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: C=CCNC(=O)N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H22N6O/c1-3-9-20-19(26)24-10-6-11-25-14(13-24)12-16(22-25)18-21-15-7-4-5-8-17(15)23(18)2/h3-5,7-8,12H,1,6,9-11,13H2,2H3,(H,20,26)
• InChIKey: ZGLVEEAZISGFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-(1-methyl-1,3-benzodiazol-2-yl)-N-(prop-2-en-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N-allyl-2-(1-methyl-1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.114782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.909611
• LogD (pH = 7.4): 1.9196386
• Log P: 1.9197681
• 摩尔折射率: 121.8221 cm^3
• 极化性: 39.601917 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.64
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3