N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase编号: 596540
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1sc2c(c1)CCCCC2
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H22N4OS/c22-17(16-8-12-4-2-1-3-5-15(12)23-16)19-10-13-9-14-11-18-6-7-21(14)20-13/h8-9,18H,1-7,10-11H2,(H,19,22)
• InChIKey: JAVSREGEPTXDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.459403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.435412
• LogD (pH = 7.4): 2.1037352
• Log P: 2.530336
• 摩尔折射率: 103.0946 cm^3
• 极化性: 34.64152 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.43
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3