N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 639423
• 分子式: C21H28N8O
• 平均质量: 408.50002
• 单一同位素质量: 408.23860756
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)Cn1nnnc1CN1CCc2c(C1)cccc2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H28N8O/c1-15-19(16(2)23-22-15)9-10-27(3)21(30)14-29-20(24-25-26-29)13-28-11-8-17-6-4-5-7-18(17)12-28/h4-7H,8-14H2,1-3H3,(H,22,23)
• InChIKey: MQJACNKZWVVPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.53253275
• LogD (pH = 7.4): 0.8911655
• Log P: 0.8982792
• 摩尔折射率: 129.8229 cm^3
• 极化性: 43.42288 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: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.54
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7