N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 371915
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H24N6O2/c1-25(14-18-12-19(24-28-18)15-5-8-21-9-6-15)20(27)4-3-16-11-17-13-22-7-2-10-26(17)23-16/h5-6,8-9,11-12,22H,2-4,7,10,13-14H2,1H3
• InChIKey: IWQLDNYASKUHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7116737
• LogD (pH = 7.4): -1.0855148
• Log P: 0.18895596
• 摩尔折射率: 116.6231 cm^3
• 极化性: 41.26171 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.27
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6