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

• ChemBase编号: 789881
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12n(nc(c1)CNC(=O)c1nccnc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cnccn1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(18-13-20-7-8-21-18)22-12-15-11-17-14-24(9-4-10-25(17)23-15)16-5-2-1-3-6-16/h7-8,11,13,16H,1-6,9-10,12,14H2,(H,22,26)
• InChIKey: SBKOQFUPQTWYPO-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)pyrazine-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrazine-2-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.330106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8058541
• LogD (pH = 7.4): -0.03261904
• Log P: 0.78097594
• 摩尔折射率: 110.6719 cm^3
• 极化性: 38.027393 Å^3
• 极化表面积: 75.94 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: 1.46
• LOG S: -3.03
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4