N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 734948
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C15H21N5O2/c1-20(8-10-7-11(9-22-2)17-16-10)15(21)14-12-5-3-4-6-13(12)18-19-14/h7H,3-6,8-9H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: IKLBFVOBGZEUSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.773006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0834852
• LogD (pH = 7.4): 1.0835088
• Log P: 1.0835273
• 摩尔折射率: 84.9813 cm^3
• 极化性: 30.960527 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.41
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5