N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 776640
• 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)c1cc3c(nc1)CCCC3)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C21H29N5O/c1-2-8-25-9-5-10-26-19(15-25)12-18(24-26)14-23-21(27)17-11-16-6-3-4-7-20(16)22-13-17/h11-13H,2-10,14-15H2,1H3,(H,23,27)
• InChIKey: XXYPJJZCUUVZSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.980514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95679903
• LogD (pH = 7.4): 0.8239011
• Log P: 2.019028
• 摩尔折射率: 118.5176 cm^3
• 极化性: 40.591694 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: 2.75
• LOG S: -4.23
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5