3,5-dimethyl-1-({3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl}methyl)-1H-pyrazole

• ChemBase编号: 389242
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n12c(nnc1CCN(C(=O)c1cc(Cn3nc(cc3C)C)ccc1)CC2)C(C)C
• Canonical SMILES: Cc1cc(n(n1)Cc1cccc(c1)C(=O)N1CCn2c(CC1)nnc2C(C)C)C
• InChI: InChI=1S/C22H28N6O/c1-15(2)21-24-23-20-8-9-26(10-11-27(20)21)22(29)19-7-5-6-18(13-19)14-28-17(4)12-16(3)25-28/h5-7,12-13,15H,8-11,14H2,1-4H3
• InChIKey: IYSZLZLDUAPGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-({3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl}methyl)-1H-pyrazole
• IUPAC传统名: 1-[(3-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}phenyl)methyl]-3,5-dimethylpyrazole
• 别名: 7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1257586
• LogD (pH = 7.4): 2.128931
• Log P: 2.1289716
• 摩尔折射率: 126.5668 cm^3
• 极化性: 42.459747 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -5.98
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3