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

• ChemBase编号: 759087
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(nnc1CCN(C(=O)c1oc(cc1)COC)CC2)Cc1cnccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-26-13-15-4-5-16(27-15)19(25)23-8-6-17-21-22-18(24(17)10-9-23)11-14-3-2-7-20-12-14/h2-5,7,12H,6,8-11,13H2,1H3
• InChIKey: STJXIHYTKDMMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-[5-(methoxymethyl)furan-2-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• IUPAC传统名: 3-({7-[5-(methoxymethyl)furan-2-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• 别名: 7-[5-(methoxymethyl)-2-furoyl]-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28227556
• LogD (pH = 7.4): -0.12762277
• Log P: -0.12512338
• 摩尔折射率: 100.5087 cm^3
• 极化性: 37.08136 Å^3
• 极化表面积: 86.28 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: 0
• Log P: -0.36
• LOG S: -1.58
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5