N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 532364
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(CCc1cc2n(n1)CCCNC2)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H27N5OS/c1-13-14(2)25-18(21-13)5-3-9-20-17(24)7-6-15-11-16-12-19-8-4-10-23(16)22-15/h11,19H,3-10,12H2,1-2H3,(H,20,24)
• InChIKey: HUFKMPGIMQPWJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.501724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9968791
• LogD (pH = 7.4): -0.37423143
• Log P: 0.9001943
• 摩尔折射率: 111.4372 cm^3
• 极化性: 38.376617 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.59
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7