2-(4-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)pyrimidine

• ChemBase编号: 830828
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1ccc(Oc2ncccn2)cc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)Oc1ncccn1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H28N6O2/c1-2-30-21-10-15-28(17-20(21)22(27-30)23(31)29-13-3-4-14-29)16-18-6-8-19(9-7-18)32-24-25-11-5-12-26-24/h5-9,11-12H,2-4,10,13-17H2,1H3
• InChIKey: JADJYFRZROKGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)pyrimidine
• IUPAC传统名: 2-(4-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)pyrimidine
• 别名: 1-ethyl-5-[4-(2-pyrimidinyloxy)benzyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1967117
• LogD (pH = 7.4): 2.406036
• Log P: 2.500175
• 摩尔折射率: 135.0547 cm^3
• 极化性: 46.44113 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.71
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5