1-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-[(2R)-3-methylbutan-2-yl]urea

• ChemBase编号: 673414
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)N[C@@H](C(C)C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N[C@@H](C(C)C)C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H31N5O2/c1-13(2)14(3)21-19(26)20-11-16-10-17-12-23(8-5-9-24(17)22-16)18(25)15-6-4-7-15/h10,13-15H,4-9,11-12H2,1-3H3,(H2,20,21,26)/t14-/m1/s1
• InChIKey: DOTAILJTKZZSAK-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-[(2R)-3-methylbutan-2-yl]urea
• IUPAC传统名: 1-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-[(2R)-3-methylbutan-2-yl]urea
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N'-[(1R)-1,2-dimethylpropyl]urea

理论计算性质

JChem

• Acid pKa: 14.715681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1792648
• LogD (pH = 7.4): 1.179293
• Log P: 1.1792934
• 摩尔折射率: 111.6808 cm^3
• 极化性: 38.709206 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.59
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5