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

• ChemBase编号: 784542
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1c3c(nc(c1)C)cccc3)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-3-9-26-10-6-11-27-18(15-26)13-17(25-27)14-23-22(28)20-12-16(2)24-21-8-5-4-7-19(20)21/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3,(H,23,28)
• InChIKey: YOVORBHWUFNUFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.88465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7367586
• LogD (pH = 7.4): 1.0049559
• Log P: 2.1995552
• 摩尔折射率: 122.1289 cm^3
• 极化性: 43.40251 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.48
• LOG S: -4.07
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5