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

• ChemBase编号: 429106
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n12c(nnc1CCN(Cc1n(ccn1)CCC)CC2)Cc1cnccc1
• Canonical SMILES: CCCn1ccnc1CN1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C19H25N7/c1-2-8-25-10-7-21-19(25)15-24-9-5-17-22-23-18(26(17)12-11-24)13-16-4-3-6-20-14-16/h3-4,6-7,10,14H,2,5,8-9,11-13,15H2,1H3
• InChIKey: HXLZPQREJRBRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-[(1-propyl-1H-imidazol-2-yl)methyl]-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-[(1-propylimidazol-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• 别名: 7-[(1-propyl-1H-imidazol-2-yl)methyl]-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): -1.1320225
• LogD (pH = 7.4): 0.5146056
• Log P: 0.7199593
• 摩尔折射率: 102.7952 cm^3
• 极化性: 38.416714 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -0.32
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6