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

• ChemBase编号: 578770
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1n[nH]c2c1cccc2)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H23N7O/c1-11(2)15(17-24-22-14-7-8-19-9-10-25(14)17)20-18(26)16-12-5-3-4-6-13(12)21-23-16/h3-6,11,15,19H,7-10H2,1-2H3,(H,20,26)(H,21,23)
• InChIKey: URAJUFXEXBZXJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.238183
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.176751
• LogD (pH = 7.4): -0.6919209
• Log P: 0.45563003
• 摩尔折射率: 100.4784 cm^3
• 极化性: 38.38315 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 0.55
• LOG S: -2.25
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4