3,3-dimethyl-1-[(5-{[1-(propan-2-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: 502396
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cn(nc1)C(C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H29N7O/c1-14(2)25-12-15(9-20-25)11-23-6-5-7-24-17(13-23)8-16(21-24)10-19-18(26)22(3)4/h8-9,12,14H,5-7,10-11,13H2,1-4H3,(H,19,26)
• InChIKey: AFYYNXSWMJHGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(5-{[1-(propan-2-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: 1-({5-[(1-isopropylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(1-isopropyl-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: 14.673487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6218735
• LogD (pH = 7.4): -0.056118697
• Log P: 0.21654823
• 摩尔折射率: 124.8265 cm^3
• 极化性: 38.62151 Å^3
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.62
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 5