2-amino-2-(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)ethan-1-one

• ChemBase编号: 716277
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(C(C(=O)N2CCC(c3n4c(nn3)CCCCC4)CC2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H29N7O/c1-12-16(13(2)22-21-12)17(20)19(27)25-10-7-14(8-11-25)18-24-23-15-6-4-3-5-9-26(15)18/h14,17H,3-11,20H2,1-2H3,(H,21,22)
• InChIKey: IIWWPJNQQQEWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(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)ethan-1-one
• IUPAC传统名: 2-amino-2-(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)ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0135262
• LogD (pH = 7.4): -0.44825184
• Log P: -0.15879484
• 摩尔折射率: 106.2481 cm^3
• 极化性: 39.423252 Å^3
• 极化表面积: 105.72 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: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.6
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3