3-methyl-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine

• ChemBase编号: 387729
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1cc(cnc1)C)CC2
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-16-13-18(15-22-14-16)21(27)25-10-9-20-24-23-19(26(20)12-11-25)8-7-17-5-3-2-4-6-17/h2-6,13-15H,7-12H2,1H3
• InChIKey: RNKKZFKVUWWMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine
• IUPAC传统名: 3-methyl-5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine
• 别名: 7-[(5-methylpyridin-3-yl)carbonyl]-3-(2-phenylethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9614426
• LogD (pH = 7.4): 1.9766443
• Log P: 1.9768422
• 摩尔折射率: 106.3154 cm^3
• 极化性: 39.315525 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.8
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4