N-cyclopropyl-3-[5-(5-methylthiophene-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 532205
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NC3CC3)CCC2)cc(sc1)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)c1csc(c1)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-9-14(12-26-13)19(25)22-7-2-8-23-17(11-22)10-16(21-23)5-6-18(24)20-15-3-4-15/h9-10,12,15H,2-8,11H2,1H3,(H,20,24)
• InChIKey: DCQROMSWAWQFBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.192745 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.202008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4967918
• LogD (pH = 7.4): 1.4968404
• Log P: 1.496841
• 摩尔折射率: 112.7967 cm^3

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.36