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

• ChemBase编号: 436370
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(noc1CCC(=O)NCc1nn2c(c1)CNCCC2)c1cnccc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H21N7O2/c26-16(21-11-14-9-15-12-20-7-2-8-25(15)23-14)4-5-17-22-18(24-27-17)13-3-1-6-19-10-13/h1,3,6,9-10,20H,2,4-5,7-8,11-12H2,(H,21,26)
• InChIKey: FCYPQHPWUVVUMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0537453
• LogD (pH = 7.4): -1.3692448
• Log P: -0.1110169
• 摩尔折射率: 120.9969 cm^3
• 极化性: 37.905827 Å^3
• 极化表面积: 110.76 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: 7
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.78
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6