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

• ChemBase编号: 658387
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: n12c(C(=O)NC(c3n4c(nn3)CCNCC4)C(C)C)cccc2nnn1
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1cccc2n1nnn2)C
• InChI: InChI=1S/C16H21N9O/c1-10(2)14(15-21-19-12-6-7-17-8-9-24(12)15)18-16(26)11-4-3-5-13-20-22-23-25(11)13/h3-5,10,14,17H,6-9H2,1-2H3,(H,18,26)
• InChIKey: IIHIMTXVWDDSFJ-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)-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-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)-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-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]tetrazolo[1,5-a]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.007747
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1361248
• LogD (pH = 7.4): -1.6508712
• Log P: -0.10709344
• 摩尔折射率: 108.8056 cm^3
• 极化性: 35.3507 Å^3
• 极化表面积: 114.92 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: -0.75
• LOG S: -2.46
• 极化表面积: 114.92 Å^2
• 可自由旋转的化学键: 4