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

• ChemBase编号: 724385
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N(Cc2c3c(n[nH]2)CCC3)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C19H21N5O2/c1-24(11-17-14-7-4-8-16(14)21-22-17)19(25)15-10-20-23-18(15)12-5-3-6-13(9-12)26-2/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: JYTWKMONNGMIKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.608441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2802806
• LogD (pH = 7.4): 2.2808096
• Log P: 2.2810864
• 摩尔折射率: 100.4795 cm^3
• 极化性: 38.16101 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: 2.24
• LOG S: -3.68
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5