3,3-dimethyl-1-[(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

• ChemBase编号: 715111
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-4-6-24-13-15(10-20-24)12-23-7-5-8-25-17(14-23)9-16(21-25)11-19-18(26)22(2)3/h4,9-10,13H,1,5-8,11-12,14H2,2-3H3,(H,19,26)
• InChIKey: OWHPIKNJHCMHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
• IUPAC传统名: 3,3-dimethyl-1-[(5-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
• 别名: N'-({5-[(1-allyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.6729965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.722564
• LogD (pH = 7.4): -0.12763253
• Log P: 0.17441508
• 摩尔折射率: 124.8218 cm^3
• 极化性: 38.455986 Å^3
• 极化表面积: 71.22 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: 1
• Log P: -0.65
• LOG S: -2.56
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 6