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

• ChemBase编号: 398738
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1nc(ccc1)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1cccc(n1)C
• InChI: InChI=1S/C20H27N5O/c1-15-4-2-5-18(21-15)13-24-10-3-11-25-19(14-24)12-17(23-25)8-9-20(26)22-16-6-7-16/h2,4-5,12,16H,3,6-11,13-14H2,1H3,(H,22,26)
• InChIKey: DALCKXJVZCEJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[(6-methylpyridin-2-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-[(6-methylpyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(6-methyl-2-pyridinyl)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: 15.415151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84993774
• LogD (pH = 7.4): 0.55120105
• Log P: 0.7091122
• 摩尔折射率: 112.2179 cm^3
• 极化性: 39.04329 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.56
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6