N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 393119
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1c(C)noc1C)NCc1cc2n(n1)CCCN(C2)C1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-14-19(15(2)27-23-14)20(26)21-12-16-11-18-13-24(9-6-10-25(18)22-16)17-7-4-3-5-8-17/h11,17H,3-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: BVFLDFKFZQJQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.157641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0608919
• LogD (pH = 7.4): 0.7123519
• Log P: 1.5259473
• 摩尔折射率: 116.5409 cm^3
• 极化性: 39.34075 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.55
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4