1-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 830172
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1[nH]c2c(c1CCC(=O)N1C(CC(=O)N3CC=CC3)COCC1)CCCC2
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1CC=CC1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H28N4O3/c25-19(8-7-18-16-5-1-2-6-17(16)21-22-18)24-11-12-27-14-15(24)13-20(26)23-9-3-4-10-23/h3-4,15H,1-2,5-14H2,(H,21,22)
• InChIKey: GKKFWZQUXBMARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-(3-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-morpholinyl}-3-oxopropyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Log P: 0.64278305
• 摩尔折射率: 103.8534 cm^3
• 极化性: 38.99869 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6425887
• LogD (pH = 7.4): 0.64278054

Provided by Chembridge

• Log P: 1.64
• LOG S: -3.32
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1