2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 469337
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)Cc1oc(nn1)C1CC1
• Canonical SMILES: O=c1cc(cnn1Cc1nnc(o1)C1CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5O2/c25-18-9-16(23-8-7-13-3-1-2-4-15(13)11-23)10-20-24(18)12-17-21-22-19(26-17)14-5-6-14/h1-4,9-10,14H,5-8,11-12H2
• InChIKey: NTCUSKGMWPWUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-one
• 别名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(3,4-dihydro-2(1H)-isoquinolinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0486281
• LogD (pH = 7.4): 1.0486283
• Log P: 1.0486283
• 摩尔折射率: 99.1791 cm^3
• 极化性: 35.801075 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.44
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4