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

• ChemBase编号: 844663
• 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](C1CCCCC1)C)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(N[C@@H](C1CCCCC1)C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H31N5O2/c1-14(16-7-4-3-5-8-16)21-19(26)20-12-17-11-18-13-23(15(2)25)9-6-10-24(18)22-17/h11,14,16H,3-10,12-13H2,1-2H3,(H2,20,21,26)/t14-/m1/s1
• InChIKey: BFPZDXPGUFFSKD-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.788805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82488024
• LogD (pH = 7.4): 0.82490826
• Log P: 0.8249087
• 摩尔折射率: 111.6814 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.8
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4