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

• ChemBase编号: 491523
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC2CC2)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCN(CC1)CC1CC1)C(=O)O
• InChI: InChI=1S/C19H28N4O2/c1-2-7-23-17-6-5-15(12-16(17)18(20-23)19(24)25)22-10-8-21(9-11-22)13-14-3-4-14/h2,14-15H,1,3-13H2,(H,24,25)
• InChIKey: RLNLHKJLMKIRAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5314472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39138916
• LogD (pH = 7.4): -0.40276647
• Log P: -0.3899194
• 摩尔折射率: 109.9104 cm^3
• 极化性: 37.569424 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.11
• LOG S: -2.66
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6