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

• ChemBase编号: 552640
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)Cc1ncccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1ccccn1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(14-17-7-4-5-10-22-17)23-15-18-13-20-16-25(11-6-12-26(20)24-18)19-8-2-1-3-9-19/h4-5,7,10,13,19H,1-3,6,8-9,11-12,14-16H2,(H,23,27)
• InChIKey: OYDHVQVFXNRFEO-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)-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(pyridin-2-yl)acetamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.912207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63526773
• LogD (pH = 7.4): 1.1648617
• Log P: 1.9788138
• 摩尔折射率: 116.8802 cm^3
• 极化性: 40.960415 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5