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

• ChemBase编号: 707852
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(C)C)CCC1)CC2)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-16(2)25-11-6-9-18(15-25)21(27)24-12-10-19-22-23-20(26(19)14-13-24)17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-15H2,1-2H3
• InChIKey: NUGFZVDHVKZBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1-(propan-2-yl)piperidine
• IUPAC传统名: 1-isopropyl-3-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidine
• 别名: 7-[(1-isopropyl-3-piperidinyl)carbonyl]-3-phenyl-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): -1.5358723
• LogD (pH = 7.4): -0.3044568
• Log P: 1.865632
• 摩尔折射率: 118.8383 cm^3
• 极化性: 41.751354 Å^3
• 极化表面积: 54.26 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: 2.65
• LOG S: -4.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3