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

• ChemBase编号: 468532
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1ccc(n2nnnc2)cc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H21N7O/c1-24(11-17-15-5-3-2-4-6-16(15)20-21-17)18(26)13-7-9-14(10-8-13)25-12-19-22-23-25/h7-10,12H,2-6,11H2,1H3,(H,20,21)
• InChIKey: UTCFPSJIFLMVRG-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-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.421268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.079596
• LogD (pH = 7.4): 2.0797067
• Log P: 2.079708
• 摩尔折射率: 101.7572 cm^3
• 极化性: 36.908726 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.37
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4