N-[(7-{[5-(methoxymethyl)furan-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: 860812
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)COC)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C20H24N6O3/c1-28-14-16-6-5-15(29-16)13-25-9-7-18-23-24-19(26(18)11-10-25)12-22-20(27)17-4-2-3-8-21-17/h2-6,8H,7,9-14H2,1H3,(H,22,27)
• InChIKey: HAJQCYCPTSZUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[5-(methoxymethyl)furan-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-{[5-(methoxymethyl)furan-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-{[5-(methoxymethyl)-2-furyl]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: 14.42107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2015746
• LogD (pH = 7.4): -0.5523333
• Log P: -0.18131734
• 摩尔折射率: 108.5597 cm^3
• 极化性: 40.36412 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.2
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6