5-{[2-(morpholin-4-yl)ethyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 765901
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCN1CCOCC1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCN1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-6-21-15-4-3-13(12-14(15)16(19-21)17(22)23)18-5-7-20-8-10-24-11-9-20/h2,13,18H,1,3-12H2,(H,22,23)
• InChIKey: UKBKUZMZOUSHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(morpholin-4-yl)ethyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{[2-(morpholin-4-yl)ethyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-[(2-morpholin-4-ylethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.010781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3749787
• LogD (pH = 7.4): -1.3426
• Log P: -1.3421698
• 摩尔折射率: 103.7172 cm^3
• 极化性: 35.326366 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -1.82
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7