1-methyl-4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}phthalazine

• ChemBase编号: 662944
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1(nnc(c2c1cccc2)C)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: Cc1nnc(c2c1cccc2)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H24N6/c1-17-20-4-2-3-5-21(20)23(27-26-17)28-13-8-19(9-14-28)22-25-12-15-29(22)16-18-6-10-24-11-7-18/h2-7,10-12,15,19H,8-9,13-14,16H2,1H3
• InChIKey: AVBZMWJGDNGVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}phthalazine
• IUPAC传统名: 1-methyl-4-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}phthalazine
• 别名: 1-methyl-4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}phthalazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3133302
• LogD (pH = 7.4): 2.469553
• Log P: 2.6039255
• 摩尔折射率: 116.0923 cm^3
• 极化性: 44.239384 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.27
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4