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

• ChemBase编号: 628462
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc2c(n(nn2)C)nc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1cnc2c(c1)nnn2C)C
• InChI: InChI=1S/C17H23N9O/c1-10(2)14(16-23-22-13-4-5-18-6-7-26(13)16)20-17(27)11-8-12-15(19-9-11)25(3)24-21-12/h8-10,14,18H,4-7H2,1-3H3,(H,20,27)
• InChIKey: HQXBKZFWMSUCCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.205486
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2843103
• LogD (pH = 7.4): -1.7990557
• Log P: -0.25527927
• 摩尔折射率: 111.8471 cm^3
• 极化性: 37.759037 Å^3
• 极化表面积: 115.44 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: 7
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.76
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 4