N-[(1-phenylcyclohexyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 318048
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C21H30N6O/c28-20(16-27-19(23-24-25-27)15-26-13-7-8-14-26)22-17-21(11-5-2-6-12-21)18-9-3-1-4-10-18/h1,3-4,9-10H,2,5-8,11-17H2,(H,22,28)
• InChIKey: BBTJYKNHWOJXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenylcyclohexyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[(1-phenylcyclohexyl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[(1-phenylcyclohexyl)methyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.334109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3977964
• LogD (pH = 7.4): 2.2577684
• Log P: 2.2938771
• 摩尔折射率: 121.9869 cm^3
• 极化性: 42.043465 Å^3
• 极化表面积: 75.94 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: 3.2
• LOG S: -3.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7