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

• ChemBase编号: 315490
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1c(nccc1)N
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1cccnc1N
• InChI: InChI=1S/C19H26N6O/c20-19-14(3-1-8-21-19)12-24-9-2-10-25-17(13-24)11-16(23-25)6-7-18(26)22-15-4-5-15/h1,3,8,11,15H,2,4-7,9-10,12-13H2,(H2,20,21)(H,22,26)
• InChIKey: XXXLWWJTJVPIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-aminopyridin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{5-[(2-aminopyridin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide
• 别名: 3-{5-[(2-amino-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.455592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3168924
• LogD (pH = 7.4): 0.105827324
• Log P: 0.26180172
• 摩尔折射率: 113.1625 cm^3
• 极化性: 38.422367 Å^3
• 极化表面积: 89.07 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: 2
• Log P: -0.84
• LOG S: -2.38
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6