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

• ChemBase编号: 532504
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H26N4OS/c1-14-3-7-18(25-14)13-22-9-2-10-23-17(12-22)11-16(21-23)6-8-19(24)20-15-4-5-15/h3,7,11,15H,2,4-6,8-10,12-13H2,1H3,(H,20,24)
• InChIKey: UWOSWLOMHZTCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[(5-methylthiophen-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-[(5-methylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(5-methyl-2-thienyl)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: 15.41386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.087461226
• LogD (pH = 7.4): 1.6607507
• Log P: 2.2726848
• 摩尔折射率: 112.2517 cm^3
• 极化性: 38.596287 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6