2-{[(2R)-2-amino-2-phenylacetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 752872
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](c1ccccc1)N)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-23(2)19(27)24-9-6-10-25-16(13-24)11-15(22-25)12-21-18(26)17(20)14-7-4-3-5-8-14/h3-5,7-8,11,17H,6,9-10,12-13,20H2,1-2H3,(H,21,26)/t17-/m1/s1
• InChIKey: NWBOBMAXDJIURL-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2R)-2-amino-2-phenylacetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(2R)-2-amino-2-phenylacetamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[(2R)-2-amino-2-phenylacetyl]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: 13.451655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6465795
• LogD (pH = 7.4): -0.97172534
• Log P: -0.469974
• 摩尔折射率: 114.1319 cm^3
• 极化性: 39.49794 Å^3
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.98
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 4