1-methyl-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 624039
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1nc2n(c1)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CNC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C18H21N5O/c1-12-7-8-23-11-13(20-16(23)9-12)10-19-18(24)17-14-5-3-4-6-15(14)22(2)21-17/h7-9,11H,3-6,10H2,1-2H3,(H,19,24)
• InChIKey: WRMFQCGUNPOYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.13443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6284275
• LogD (pH = 7.4): 2.168242
• Log P: 2.1832905
• 摩尔折射率: 105.0882 cm^3
• 极化性: 34.38298 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 2.19
• LOG S: -3.42
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3