2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 674806
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(Cc1n[nH]c2c1CCCCC2)C)C
• InChI: InChI=1S/C19H30N6O/c1-5-25-14(3)19(13(2)23-25)20-18(26)12-24(4)11-17-15-9-7-6-8-10-16(15)21-22-17/h5-12H2,1-4H3,(H,20,26)(H,21,22)
• InChIKey: CQJNLRAHJOSUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 11.426351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6622692
• LogD (pH = 7.4): 1.9829675
• Log P: 1.9890997
• 摩尔折射率: 117.6357 cm^3
• 极化性: 39.080864 Å^3
• 极化表面积: 78.84 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: 1.09
• LOG S: -2.74
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6