3-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridazine

• ChemBase编号: 520537
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H20N6S/c1-13-4-5-16(21-20-13)22-7-2-3-14(9-22)17-18-6-8-23(17)10-15-11-24-12-19-15/h4-6,8,11-12,14H,2-3,7,9-10H2,1H3
• InChIKey: XQOPXRVDHWVCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridazine
• 别名: 3-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78014153
• LogD (pH = 7.4): 1.626077
• Log P: 1.7282932
• 摩尔折射率: 96.3312 cm^3
• 极化性: 35.399956 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: 0.35
• LOG S: -3.29
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4