3-(1-methyl-1H-indazol-5-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea

• ChemBase编号: 776538
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1n(c2c(c1)cc(NC(=O)NCC(N1CCOCC1)c1ncccc1)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cnn2C)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H24N6O2/c1-25-18-6-5-16(12-15(18)13-23-25)24-20(27)22-14-19(17-4-2-3-7-21-17)26-8-10-28-11-9-26/h2-7,12-13,19H,8-11,14H2,1H3,(H2,22,24,27)
• InChIKey: AUKOMBGNSFWCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-indazol-5-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-(1-methylindazol-5-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea
• 别名: N-(1-methyl-1H-indazol-5-yl)-N'-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.298454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0546663
• LogD (pH = 7.4): 1.1468838
• Log P: 1.1481977
• 摩尔折射率: 118.4979 cm^3
• 极化性: 41.802807 Å^3
• 极化表面积: 84.31 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.25
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5