1-cyclopropyl-4-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrrolidin-2-one

• ChemBase编号: 761869
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)C2CN(C(=O)C2)C2CC2)CC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CC1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H29N5O2/c26-18-12-15(13-25(18)16-5-6-16)20(27)23-10-7-14(8-11-23)19-22-21-17-4-2-1-3-9-24(17)19/h14-16H,1-13H2
• InChIKey: KHVNAHYNPKKSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09508418
• LogD (pH = 7.4): -0.09458723
• Log P: -0.09458089
• 摩尔折射率: 102.9099 cm^3
• 极化性: 38.792904 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.24
• LOG S: -3.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3