N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 709832
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H23N5O2/c1-27-14-7-5-6-13(10-14)19-16(11-22-25-19)20(26)21-12-18-15-8-3-2-4-9-17(15)23-24-18/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: BRWMFANGMPKTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.725652
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9980335
• LogD (pH = 7.4): 2.9961627
• Log P: 2.9981961
• 摩尔折射率: 104.8404 cm^3
• 极化性: 40.00339 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 3.19
• LOG S: -4.59
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 5