2-({[1-(methoxymethyl)cyclobutyl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 461745
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c12n(nc(c1)CNC(=O)C1(COC)CCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H29N5O3/c1-21(2)17(25)22-8-5-9-23-15(12-22)10-14(20-23)11-19-16(24)18(13-26-3)6-4-7-18/h10H,4-9,11-13H2,1-3H3,(H,19,24)
• InChIKey: QNIBVOYUNOFNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(methoxymethyl)cyclobutyl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-({[1-(methoxymethyl)cyclobutyl]formamido}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-[({[1-(methoxymethyl)cyclobutyl]carbonyl}amino)methyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.938606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33956748
• LogD (pH = 7.4): -0.3395395
• Log P: -0.33953905
• 摩尔折射率: 109.4414 cm^3
• 极化性: 37.5939 Å^3
• 极化表面积: 79.7 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: -0.78
• LOG S: -2.49
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5