ethyl(methyl)[(5-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine

• ChemBase编号: 418610
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1nc2c(n1C)ncc(C(=O)N1Cc3n(nc(c3)CN(CC)C)CCC1)c2
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CCC2)C(=O)c1cnc2c(c1)nnn2C)C
• InChI: InChI=1S/C18H24N8O/c1-4-23(2)11-14-9-15-12-25(6-5-7-26(15)21-14)18(27)13-8-16-17(19-10-13)24(3)22-20-16/h8-10H,4-7,11-12H2,1-3H3
• InChIKey: UXKCKHLADDXOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl)[(5-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• IUPAC传统名: ethyl(methyl)[(5-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• 别名: N-methyl-N-({5-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7298241
• LogD (pH = 7.4): -0.113517374
• Log P: 0.213186
• 摩尔折射率: 125.0006 cm^3
• 极化性: 38.7576 Å^3
• 极化表面积: 84.97 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: 6
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.56
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4