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

• ChemBase编号: 323511
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H27N5O3/c1-13-7-17(27-23-13)8-14-11-26-12-18(14)21-19(25)4-3-15-9-16-10-20-5-2-6-24(16)22-15/h7,9,14,18,20H,2-6,8,10-12H2,1H3,(H,21,25)/t14-,18+/m1/s1
• InChIKey: YUQVXDOVBLWZAY-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-3-(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: 14.917686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5360527
• LogD (pH = 7.4): -1.9146214
• Log P: -0.6402112
• 摩尔折射率: 111.9745 cm^3
• 极化性: 38.505577 Å^3
• 极化表面积: 94.21 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: 2
• Log P: -1.24
• LOG S: -2.17
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 6