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

• ChemBase编号: 750052
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C21H25N5O2/c1-26(13-20-17-10-6-3-7-11-18(17)23-25-20)21(27)19-12-15(22-24-19)14-28-16-8-4-2-5-9-16/h2,4-5,8-9,12H,3,6-7,10-11,13-14H2,1H3,(H,22,24)(H,23,25)
• InChIKey: TZNYQPJWUXWZLR-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}-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.08096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2189968
• LogD (pH = 7.4): 3.2182374
• Log P: 3.219121
• 摩尔折射率: 109.091 cm^3
• 极化性: 40.500237 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.7
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6