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

• ChemBase编号: 793901
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NCC1(COC1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC1(C)COC1)CC2)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-22(14-28-15-22)13-24-17-8-9-19-18(12-17)20(21(27)23-2)25-26(19)11-10-16-6-4-3-5-7-16/h3-7,17,24H,8-15H2,1-2H3,(H,23,27)
• InChIKey: OSGSLOXABZHBSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9375834
• LogD (pH = 7.4): 0.05530573
• Log P: 2.2522001
• 摩尔折射率: 121.729 cm^3
• 极化性: 42.11756 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: -4.71
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7