1-methyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-indazole-3-carboxamide

• ChemBase编号: 716458
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nn(c2c1cccc2)C)C(=O)NCCc1n2c(nn1)CCNCC2
• Canonical SMILES: O=C(c1nn(c2c1cccc2)C)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C17H21N7O/c1-23-13-5-3-2-4-12(13)16(22-23)17(25)19-9-7-15-21-20-14-6-8-18-10-11-24(14)15/h2-5,18H,6-11H2,1H3,(H,19,25)
• InChIKey: PEFIDLUYUBOHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)indazole-3-carboxamide
• 别名: 1-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.650293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2775974
• LogD (pH = 7.4): -1.7997905
• Log P: -0.2434398
• 摩尔折射率: 106.9043 cm^3
• 极化性: 36.4645 Å^3
• 极化表面积: 89.66 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.64
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4