N-cyclopropyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazin-3-amine

• ChemBase编号: 492624
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: n1nc(NC2CC2)ccc1c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)c1ccc(nn1)NC1CC1)N1CCCC1
• InChI: InChI=1S/C19H24N4/c1-14(23-11-2-3-12-23)15-5-4-6-16(13-15)18-9-10-19(22-21-18)20-17-7-8-17/h4-6,9-10,13-14,17H,2-3,7-8,11-12H2,1H3,(H,20,22)
• InChIKey: QVXZFLPIXVXMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazin-3-amine
• IUPAC传统名: N-cyclopropyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazin-3-amine
• 别名: N-cyclopropyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.63218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29972595
• LogD (pH = 7.4): 0.94806576
• Log P: 3.1054485
• 摩尔折射率: 96.7496 cm^3
• 极化性: 37.330208 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: 3.45
• LOG S: -3.39
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5