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

• ChemBase编号: 657662
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(noc1CN1Cc2n(nc(c2)CCC(=O)NC2CC2)CCC1)C(C)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)19-21-18(27-23-19)12-24-8-3-9-25-16(11-24)10-15(22-25)6-7-17(26)20-14-4-5-14/h10,13-14H,3-9,11-12H2,1-2H3,(H,20,26)
• InChIKey: IEBXMDIAMDEETM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.233193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92286396
• LogD (pH = 7.4): 1.3010212
• Log P: 1.3087817
• 摩尔折射率: 114.0744 cm^3
• 极化性: 38.77143 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: 0.02
• LOG S: -3.24
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7