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

• ChemBase编号: 540389
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n12c(nnc1CCN(Cc1c(ccs1)C)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C19H22N6OS/c1-14-6-11-27-16(14)13-24-8-5-17-22-23-18(25(17)10-9-24)12-21-19(26)15-4-2-3-7-20-15/h2-4,6-7,11H,5,8-10,12-13H2,1H3,(H,21,26)
• InChIKey: FLLHOOYOKZLVFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5544279
• LogD (pH = 7.4): 0.180041
• Log P: 1.388961
• 摩尔折射率: 106.6553 cm^3
• 极化性: 39.514236 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.85
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5