N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 505224
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H31N7O/c1-16-17-7-3-4-8-18(17)24-20(23-16)9-10-22-21(29)19-15-28(26-25-19)14-13-27-11-5-2-6-12-27/h15H,2-14H2,1H3,(H,22,29)
• InChIKey: IZSBIWHDKADORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7247305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0131704
• LogD (pH = 7.4): 0.755206
• Log P: 1.9656848
• 摩尔折射率: 124.2195 cm^3
• 极化性: 42.46121 Å^3
• 极化表面积: 88.83 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: 1.77
• LOG S: -4.97
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7