3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridazine

• ChemBase编号: 582107
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nnccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(c1cccnn1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H20N6O/c26-19(17-4-2-8-22-23-17)24-10-5-16(6-11-24)18-21-9-12-25(18)14-15-3-1-7-20-13-15/h1-4,7-9,12-13,16H,5-6,10-11,14H2
• InChIKey: KKKYFJBAAHZVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridazine
• IUPAC传统名: 3-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridazine
• 别名: 3-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36434555
• LogD (pH = 7.4): 0.4335868
• Log P: 0.46441984
• 摩尔折射率: 98.8083 cm^3
• 极化性: 36.73704 Å^3
• 极化表面积: 76.8 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: -1.19
• LOG S: -0.73
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4