3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 534665
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCc2c([nH]nc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H30N6O/c1-14-17(15(2)22-21-14)7-8-19(27)25-12-9-16(10-13-25)20-24-23-18-6-4-3-5-11-26(18)20/h16H,3-13H2,1-2H3,(H,21,22)
• InChIKey: XMZAFHQOAZHDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 3-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1038843
• LogD (pH = 7.4): 1.1077645
• Log P: 1.1078141
• 摩尔折射率: 107.8534 cm^3
• 极化性: 39.734222 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4