N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-6-(propan-2-yl)pyridazin-3-amine

• ChemBase编号: 329726
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(c(CNc2nnc(cc2)C(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(c1ccc(nn1)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H18F2N4O/c1-12(2)17-7-8-18(25-24-17)23-11-13-4-3-9-22-19(13)26-14-5-6-15(20)16(21)10-14/h3-10,12H,11H2,1-2H3,(H,23,25)
• InChIKey: RJDROIKZVQWANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-6-(propan-2-yl)pyridazin-3-amine
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-6-isopropylpyridazin-3-amine
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-6-isopropylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.774614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0846977
• LogD (pH = 7.4): 4.1046205
• Log P: 4.104881
• 摩尔折射率: 97.5074 cm^3
• 极化性: 35.353176 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.47
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6