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

• ChemBase编号: 374048
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c12c(nn(c1CCC(C2)N(Cc1onc(c1)C)C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(Cc1onc(c1)C)C)CCc1ccccc1
• InChI: InChI=1S/C23H29N5O2/c1-16-13-19(30-26-16)15-27(3)18-9-10-21-20(14-18)22(23(29)24-2)25-28(21)12-11-17-7-5-4-6-8-17/h4-8,13,18H,9-12,14-15H2,1-3H3,(H,24,29)
• InChIKey: FCVUIGJFDPZNAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04964152
• LogD (pH = 7.4): 1.8175473
• Log P: 2.5531726
• 摩尔折射率: 129.3657 cm^3
• 极化性: 43.970135 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.26
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7