1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 833123
• 分子式: C19H29ClN6
• 平均质量: 376.92676
• 单一同位素质量: 376.21422264
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)c1nnc2n1CCCCC2)Cl)C
• InChI: InChI=1S/C19H29ClN6/c1-3-16-15(18(20)24(2)23-16)13-25-11-8-14(9-12-25)19-22-21-17-7-5-4-6-10-26(17)19/h14H,3-13H2,1-2H3
• InChIKey: OGIKSHAAFNXEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16437455
• LogD (pH = 7.4): 1.8462324
• Log P: 2.2701902
• 摩尔折射率: 118.371 cm^3
• 极化性: 40.034462 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.08
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4