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

• ChemBase编号: 431786
• 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)c1nn2c(c1)cccc2)C(C)C
• Canonical SMILES: O=C(c1cc2n(n1)cccc2)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C18H23N7O/c1-12(2)16(17-22-21-15-6-7-19-8-10-24(15)17)20-18(26)14-11-13-5-3-4-9-25(13)23-14/h3-5,9,11-12,16,19H,6-8,10H2,1-2H3,(H,20,26)
• InChIKey: VBVOPLOWAWTOEW-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)pyrazolo[1,5-a]pyridine-2-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)pyrazolo[1,5-a]pyridine-2-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]pyrazolo[1,5-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9700261
• LogD (pH = 7.4): -0.4847716
• Log P: 1.0590062
• 摩尔折射率: 110.3832 cm^3
• 极化性: 37.697067 Å^3
• 极化表面积: 89.14 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: 0.61
• LOG S: -2.3
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 4