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

• ChemBase编号: 781006
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CC(N(Cc1nnnn1CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)C)C
• InChI: InChI=1S/C18H30N8O/c1-13(2)24(3)11-17-21-22-23-26(17)12-18(27)25(4)10-16-14-8-6-5-7-9-15(14)19-20-16/h13H,5-12H2,1-4H3,(H,19,20)
• InChIKey: FACFRDAILXNQHZ-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-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methylacetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.421305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0250075
• LogD (pH = 7.4): 0.9767403
• Log P: 1.0300963
• 摩尔折射率: 118.1644 cm^3
• 极化性: 39.452103 Å^3
• 极化表面积: 95.83 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.27
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7