1-({5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 775685
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H31N7O/c1-19(2,3)17-10-15(21-22-17)12-25-7-6-8-26-16(13-25)9-14(23-26)11-20-18(27)24(4)5/h9-10H,6-8,11-13H2,1-5H3,(H,20,27)(H,21,22)
• InChIKey: MGYLMHPQKKKLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(5-tert-butyl-1H-pyrazol-3-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: 13.839345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5035465
• LogD (pH = 7.4): 0.75738645
• Log P: 0.8660185
• 摩尔折射率: 118.4643 cm^3
• 极化性: 40.46099 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: 0.36
• LOG S: -2.23
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5