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

• ChemBase编号: 616891
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c2n(C(Cc3ncccc3C)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1cccnc1CC(n1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C19H24N6/c1-14-5-3-7-21-17(14)11-15(2)24-10-8-22-19(24)18-12-16-13-20-6-4-9-25(16)23-18/h3,5,7-8,10,12,15,20H,4,6,9,11,13H2,1-2H3
• InChIKey: NZVVWYZKZUCHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]pyridine
• IUPAC传统名: 3-methyl-2-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propyl]pyridine
• 别名: 2-{1-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4996608
• LogD (pH = 7.4): 0.57890993
• Log P: 2.038999
• 摩尔折射率: 119.6573 cm^3
• 极化性: 38.1399 Å^3
• 极化表面积: 60.56 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: 1
• Log P: 0.29
• LOG S: -0.9
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4