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

• ChemBase编号: 863533
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H33N5O2/c1-19(2)11-15(6-9-26-19)13-23-7-5-8-24-17(14-23)10-16(21-24)12-20-18(25)22(3)4/h10,15H,5-9,11-14H2,1-4H3,(H,20,25)
• InChIKey: LWXCICXFOUPYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(2,2-dimethyloxan-4-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-[(2,2-dimethyloxan-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(2,2-dimethyltetrahydro-2H-pyran-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: 14.963547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1949394
• LogD (pH = 7.4): -0.4211739
• Log P: 0.40977064
• 摩尔折射率: 114.4936 cm^3
• 极化性: 39.629677 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.39
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4