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

• ChemBase编号: 750367
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C21H27N5O2/c1-24(2)21(28)25-9-6-10-26-17(14-25)11-16(23-26)13-22-20(27)19-12-18(19)15-7-4-3-5-8-15/h3-5,7-8,11,18-19H,6,9-10,12-14H2,1-2H3,(H,22,27)/t18-,19+/m0/s1
• InChIKey: WFQHECAVFFPKNJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({[(1R,2R)-2-phenylcyclopropyl]formamido}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-({[(1R,2R)-2-phenylcyclopropyl]formamido}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-[({[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}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: 14.186895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71831733
• LogD (pH = 7.4): 0.7183453
• Log P: 0.7183457
• 摩尔折射率: 118.4571 cm^3
• 极化性: 40.92546 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.42
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4