2-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 683550
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(nc(c1)CNC(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)19(26)23-6-3-7-24-16(12-23)10-15(21-24)11-20-18(25)17-9-13-4-5-14(17)8-13/h4-5,10,13-14,17H,3,6-9,11-12H2,1-2H3,(H,20,25)/t13-,14+,17-/m1/s1
• InChIKey: LVUKIOLHBJMOOR-JKIFEVAISA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]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: 14.179493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06497795
• LogD (pH = 7.4): -0.06494981
• Log P: -0.064949386
• 摩尔折射率: 111.4271 cm^3
• 极化性: 37.743103 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: 0.24
• LOG S: -3.32
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3