1-{2-[methyl(6-methylhept-5-en-2-yl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 346267
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nnn(c1)CCN(C(CCC=C(C)C)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CC(=CCCC(N(CCn1nnc(c1)C(=O)NCc1ccncc1)C)C)C
• InChI: InChI=1S/C20H30N6O/c1-16(2)6-5-7-17(3)25(4)12-13-26-15-19(23-24-26)20(27)22-14-18-8-10-21-11-9-18/h6,8-11,15,17H,5,7,12-14H2,1-4H3,(H,22,27)
• InChIKey: MEBHQJOKLNGAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl(6-methylhept-5-en-2-yl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[methyl(6-methylhept-5-en-2-yl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(1,5-dimethyl-4-hexen-1-yl)(methyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.669575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9550857
• LogD (pH = 7.4): 0.50114244
• Log P: 2.516893
• 摩尔折射率: 120.2893 cm^3
• 极化性: 41.09764 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.11
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 10