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

• ChemBase编号: 461167
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(Cc1c(n[nH]c1)c1ccccc1)C2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H27N7O/c1-26(2)21(29)22-13-18-11-19-15-27(9-6-10-28(19)25-18)14-17-12-23-24-20(17)16-7-4-3-5-8-16/h3-5,7-8,11-12H,6,9-10,13-15H2,1-2H3,(H,22,29)(H,23,24)
• InChIKey: DJWNVGAFPXQDAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47403502
• LogD (pH = 7.4): 1.0855849
• Log P: 1.3525649
• 摩尔折射率: 125.2073 cm^3
• 极化性: 44.113316 Å^3
• 极化表面积: 82.08 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: 2
• Log P: 0.58
• LOG S: -2.56
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5