N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 354779
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(C(=O)NC2c3c(n(nc3)c3ncccc3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C21H22N4OS/c26-21(16-13-27-19-9-2-1-6-14(16)19)24-17-7-5-8-18-15(17)12-23-25(18)20-10-3-4-11-22-20/h3-4,10-13,17H,1-2,5-9H2,(H,24,26)
• InChIKey: VXCWFFBNGCVBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.275005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.352545
• LogD (pH = 7.4): 4.3526597
• Log P: 4.352661
• 摩尔折射率: 107.9034 cm^3
• 极化性: 39.96375 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.48
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3