1-cyclopentyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one

• ChemBase编号: 459526
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(=O)C1)C1CCCC1)CC2)C(C)C
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)18-21-20-16-7-8-22(9-10-23(16)18)19(26)14-11-17(25)24(12-14)15-5-3-4-6-15/h13-15H,3-12H2,1-2H3
• InChIKey: HOMOLUUSJWFUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-2-pyrrolidinone

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39185372
• LogD (pH = 7.4): 0.39229313
• Log P: 0.39229873
• 摩尔折射率: 99.6491 cm^3
• 极化性: 37.75451 Å^3
• 极化表面积: 71.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.28
• 极化表面积: 71.33 Å^2