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

• ChemBase编号: 638276
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1)CNC(=O)CCc1nn2c(c1)CNCCC2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nncn1C1CCCCC1)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H29N7O/c27-19(8-7-15-11-17-12-20-9-4-10-26(17)24-15)21-13-18-23-22-14-25(18)16-5-2-1-3-6-16/h11,14,16,20H,1-10,12-13H2,(H,21,27)
• InChIKey: LPXDPTTVVNNJFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.403249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0134258
• LogD (pH = 7.4): -1.3918896
• Log P: -0.11747853
• 摩尔折射率: 116.2085 cm^3
• 极化性: 39.57546 Å^3
• 极化表面积: 89.66 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: 2
• Log P: -0.07
• LOG S: -3.16
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6