7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 639449
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n2c(nc1)CN(C(=O)CCc1n[nH]c3c1CCCC3)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H22N6O2/c18-17(25)14-9-19-15-10-22(7-8-23(14)15)16(24)6-5-13-11-3-1-2-4-12(11)20-21-13/h9H,1-8,10H2,(H2,18,25)(H,20,21)
• InChIKey: HTZVENXVBXKLRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.862107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43634954
• LogD (pH = 7.4): -0.4079936
• Log P: -0.4076178
• 摩尔折射率: 93.1375 cm^3
• 极化性: 34.456615 Å^3
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.24
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4