N-[(2R)-3-methylbutan-2-yl]-2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 700339
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nn2c(c1)CN(C(=O)N[C@@H](C(C)C)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: C[C@H](C(C)C)NC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-13(2)14(3)19-18(25)22-5-4-6-23-15(12-22)11-16(20-23)17(24)21-7-9-26-10-8-21/h11,13-14H,4-10,12H2,1-3H3,(H,19,25)/t14-/m1/s1
• InChIKey: MGEGNMVOKVCLGJ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3-methylbutan-2-yl]-2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N-[(2R)-3-methylbutan-2-yl]-2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N-[(1R)-1,2-dimethylpropyl]-2-(morpholin-4-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.854161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39418268
• LogD (pH = 7.4): 0.3941839
• Log P: 0.39418393
• 摩尔折射率: 109.8599 cm^3
• 极化性: 37.39688 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.38
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3