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

• ChemBase编号: 794952
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CCN(C(=O)NCC)CC1)C(=O)O
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC1CCc2c(C1)c(nn2CC=C)C(=O)O
• InChI: InChI=1S/C19H29N5O3/c1-3-9-24-16-6-5-14(12-15(16)17(22-24)18(25)26)21-13-7-10-23(11-8-13)19(27)20-4-2/h3,13-14,21H,1,4-12H2,2H3,(H,20,27)(H,25,26)
• InChIKey: JSOQEBJPNRCHDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0436335
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6409885
• LogD (pH = 7.4): -1.6404163
• Log P: -1.6400315
• 摩尔折射率: 114.6679 cm^3
• 极化性: 39.152752 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.83
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 6