N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 661373
• 分子式: C14H20ClN7O
• 平均质量: 337.8079
• 单一同位素质量: 337.14178598
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCn1nc(c(c1C)Cl)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H20ClN7O/c1-9-12(15)10(2)21(18-9)8-6-16-14(23)11-5-3-4-7-22-13(11)17-19-20-22/h11H,3-8H2,1-2H3,(H,16,23)
• InChIKey: MSYDHUMLMDVMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.318165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9073528
• LogD (pH = 7.4): 0.9078794
• Log P: 0.90788615
• 摩尔折射率: 110.6216 cm^3
• 极化性: 32.477036 Å^3
• 极化表面积: 90.52 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: 0.57
• LOG S: -2.15
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4