2-(1H-indazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 669207
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(ncc2c1cccc2)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N6O2/c1-23-19(27)8-16(11-21-23)24-7-6-14(12-24)9-20-18(26)13-25-17-5-3-2-4-15(17)10-22-25/h2-5,8,10-11,14H,6-7,9,12-13H2,1H3,(H,20,26)
• InChIKey: KKISBMVYSQUOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(indazol-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(1H-indazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.283787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18876003
• LogD (pH = 7.4): -0.18874776
• Log P: -0.1887476
• 摩尔折射率: 114.2256 cm^3
• 极化性: 39.320248 Å^3
• 极化表面积: 82.83 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: 0.65
• LOG S: -2.43
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5