3-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-(pyrrolidin-1-yl)pyridazine

• ChemBase编号: 451449
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2cc(N3CCCC3)cnn2)CCC1
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCCN(C1)c1nncc(c1)N1CCCC1
• InChI: InChI=1S/C22H27N7/c1-2-10-27(9-1)20-13-21(26-25-15-20)28-11-4-6-19(17-28)22-24-8-12-29(22)16-18-5-3-7-23-14-18/h3,5,7-8,12-15,19H,1-2,4,6,9-11,16-17H2
• InChIKey: ZBLIWSANNIBFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-(pyrrolidin-1-yl)pyridazine
• IUPAC传统名: 3-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-5-(pyrrolidin-1-yl)pyridazine
• 别名: 3-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-pyrrolidin-1-ylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.355842
• LogD (pH = 7.4): 1.3267105
• Log P: 2.1528273
• 摩尔折射率: 116.8662 cm^3
• 极化性: 42.720398 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.64
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5