N-cyclopentyl-6-{4-[1-(dimethylamino)ethyl]phenyl}pyridazin-3-amine

• ChemBase编号: 722561
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1nc(NC2CCCC2)ccc1c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1ccc(nn1)NC1CCCC1)C)C
• InChI: InChI=1S/C19H26N4/c1-14(23(2)3)15-8-10-16(11-9-15)18-12-13-19(22-21-18)20-17-6-4-5-7-17/h8-14,17H,4-7H2,1-3H3,(H,20,22)
• InChIKey: VLTVFCSPBJMICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-{4-[1-(dimethylamino)ethyl]phenyl}pyridazin-3-amine
• IUPAC传统名: N-cyclopentyl-6-{4-[1-(dimethylamino)ethyl]phenyl}pyridazin-3-amine
• 别名: N-cyclopentyl-6-{4-[1-(dimethylamino)ethyl]phenyl}pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.648605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36542636
• LogD (pH = 7.4): 1.9508657
• Log P: 3.5887885
• 摩尔折射率: 98.4106 cm^3
• 极化性: 38.07195 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.46
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5