1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylphthalazine

• ChemBase编号: 755069
• 分子式: C21H24N8
• 平均质量: 388.46886
• 单一同位素质量: 388.21239281
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nnc(c3c2cccc3)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nnc(c2c1cccc2)C)Cn1cncc1
• InChI: InChI=1S/C21H24N8/c1-15-17-7-3-4-8-18(17)21(26-23-15)29-10-5-6-16(12-29)20-25-24-19(27(20)2)13-28-11-9-22-14-28/h3-4,7-9,11,14,16H,5-6,10,12-13H2,1-2H3
• InChIKey: XCUCHEJFNPRJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylphthalazine
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylphthalazine
• 别名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylphthalazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.59569615
• LogD (pH = 7.4): 1.1336994
• Log P: 1.1954261
• 摩尔折射率: 115.4899 cm^3
• 极化性: 42.810966 Å^3
• 极化表面积: 77.55 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: 0
• Log P: 1.07
• LOG S: -2.95
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4