1-(prop-2-en-1-yl)-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 482809
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12c(nn(c1CCC(C2)N1CCC(C(=O)N2CCCC2)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C21H30N4O3/c1-2-9-25-18-6-5-16(14-17(18)19(22-25)21(27)28)23-12-7-15(8-13-23)20(26)24-10-3-4-11-24/h2,15-16H,1,3-14H2,(H,27,28)
• InChIKey: BWLVUEISUSEDOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9245646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8980466
• LogD (pH = 7.4): -0.9091049
• Log P: -0.89772904
• 摩尔折射率: 119.4568 cm^3
• 极化性: 40.95434 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 1.58
• LOG S: -3.37
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5