N,N-dimethyl-2-[(1,2,3,4-tetrahydronaphthalen-2-ylformamido)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 751130
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c12n(nc(c1)CNC(=O)C1Cc3c(CC1)cccc3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C22H29N5O2/c1-25(2)22(29)26-10-5-11-27-20(15-26)13-19(24-27)14-23-21(28)18-9-8-16-6-3-4-7-17(16)12-18/h3-4,6-7,13,18H,5,8-12,14-15H2,1-2H3,(H,23,28)
• InChIKey: UPLDPAJCYUIPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1,2,3,4-tetrahydronaphthalen-2-ylformamido)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(1,2,3,4-tetrahydronaphthalen-2-ylformamido)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(1,2,3,4-tetrahydronaphthalen-2-ylcarbonyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2271805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3892882
• LogD (pH = 7.4): 1.3893162
• Log P: 1.3893167
• 摩尔折射率: 123.5507 cm^3
• 极化性: 42.76207 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.33
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3