N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 846392
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N5O3/c1-26-17-7-2-3-8-18(17)27-11-12-9-15(23-21-12)19(25)20-10-16-13-5-4-6-14(13)22-24-16/h2-3,7-9H,4-6,10-11H2,1H3,(H,20,25)(H,21,23)(H,22,24)
• InChIKey: NMRYLXCESNVFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.106918
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9484179
• LogD (pH = 7.4): 1.9403977
• Log P: 1.9486364
• 摩尔折射率: 101.4555 cm^3
• 极化性: 37.52725 Å^3
• 极化表面积: 104.92 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: 3
• Log P: 1.87
• LOG S: -5.42
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 6