5-(3-methoxyphenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 593089
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H25N5O3/c1-26(12-20-17-8-3-4-9-18(17)23-25-20)21(27)19-10-14(22-24-19)13-29-16-7-5-6-15(11-16)28-2/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: DVQJNVSICCFQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.08096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.616757
• LogD (pH = 7.4): 2.6159973
• Log P: 2.6168811
• 摩尔折射率: 110.9532 cm^3
• 极化性: 41.195335 Å^3
• 极化表面积: 96.13 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: 2.52
• LOG S: -5.29
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 6