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

• ChemBase编号: 641363
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12n(nc(c1)CNC(=O)c1c(nc(cc1)OC)OC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C19H27N5O3/c1-4-8-23-9-5-10-24-15(13-23)11-14(22-24)12-20-18(25)16-6-7-17(26-2)21-19(16)27-3/h6-7,11H,4-5,8-10,12-13H2,1-3H3,(H,20,25)
• InChIKey: AXGRCNGJHZVFQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.139447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3656853
• LogD (pH = 7.4): 0.3718841
• Log P: 1.5664303
• 摩尔折射率: 115.0126 cm^3
• 极化性: 39.18292 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.88
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7