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

• ChemBase编号: 758368
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)CO)CCCN(C2)C1CCCCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c27-16-17-7-9-18(10-8-17)22(28)23-14-19-13-21-15-25(11-4-12-26(21)24-19)20-5-2-1-3-6-20/h7-10,13,20,27H,1-6,11-12,14-16H2,(H,23,28)
• InChIKey: MMERNJFBSCWDBW-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)-4-(hydroxymethyl)benzamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(hydroxymethyl)benzamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(hydroxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.48584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5237095
• LogD (pH = 7.4): 1.2495258
• Log P: 2.0631206
• 摩尔折射率: 122.1736 cm^3
• 极化性: 42.2563 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.47
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5