N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 605444
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H24N6O/c1-24-10-6-9-18(24)15-11-16(22-21-15)19(26)25(2)12-17-13-7-4-3-5-8-14(13)20-23-17/h6,9-11H,3-5,7-8,12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: FRODZDKDWVIMFR-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-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.345478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5229228
• LogD (pH = 7.4): 2.5183284
• Log P: 2.5231059
• 摩尔折射率: 102.6844 cm^3
• 极化性: 38.790573 Å^3
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.09
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4