3-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridazine

• ChemBase编号: 558132
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nnccc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)c1cccnn1
• InChI: InChI=1S/C19H27N7O/c1-2-26-17(14-24-10-3-4-11-24)22-23-18(26)15-7-12-25(13-8-15)19(27)16-6-5-9-20-21-16/h5-6,9,15H,2-4,7-8,10-14H2,1H3
• InChIKey: NLAZJVACCQOJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridazine
• IUPAC传统名: 3-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridazine
• 别名: 3-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7745831
• LogD (pH = 7.4): -0.3833203
• Log P: -0.22566389
• 摩尔折射率: 106.7281 cm^3
• 极化性: 39.01963 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.79
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5