3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase编号: 828746
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)CCn1c(=O)cccc1C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H23N5O2/c1-15-6-4-10-21(28)25(15)13-11-20(27)24-17-7-5-8-18-16(17)14-23-26(18)19-9-2-3-12-22-19/h2-4,6,9-10,12,14,17H,5,7-8,11,13H2,1H3,(H,24,27)
• InChIKey: BNPODAGXWGPYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.188254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5141873
• LogD (pH = 7.4): 1.514302
• Log P: 1.5143034
• 摩尔折射率: 109.6082 cm^3
• 极化性: 40.17977 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.05
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5