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

• ChemBase编号: 483008
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(onc1CCN(C(=O)CCc1nn2c(c1)CNCCC2)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H26N6O2/c1-23(10-7-16-20-18(26-22-16)13-3-4-13)17(25)6-5-14-11-15-12-19-8-2-9-24(15)21-14/h11,13,19H,2-10,12H2,1H3
• InChIKey: NLCHDQQHKQZXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-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): -2.5275419
• LogD (pH = 7.4): -0.85456103
• Log P: 0.420975
• 摩尔折射率: 109.3624 cm^3
• 极化性: 36.939 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.1
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7