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

• ChemBase编号: 761489
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CNC(=O)CCn1ncnc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCn1cncn1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H29N7O/c27-19(7-10-25-15-20-14-22-25)21-12-16-11-18-13-24(8-4-9-26(18)23-16)17-5-2-1-3-6-17/h11,14-15,17H,1-10,12-13H2,(H,21,27)
• InChIKey: NTSKVQOWUISTHD-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-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.014761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9578515
• LogD (pH = 7.4): -0.18437643
• Log P: 0.629224
• 摩尔折射率: 126.963 cm^3
• 极化性: 39.64601 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.17
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6