1-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 413869
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(COC1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(C)COC1)CC2)C)NCCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-22(14-28-15-22)13-24-17-8-9-19-18(12-17)20(25-26(19)2)21(27)23-11-10-16-6-4-3-5-7-16/h3-7,17,24H,8-15H2,1-2H3,(H,23,27)
• InChIKey: ISRRAMMTRXPGMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93779564
• LogD (pH = 7.4): 0.05360926
• Log P: 2.2522001
• 摩尔折射率: 121.729 cm^3
• 极化性: 42.194275 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -5.05
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7