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

• ChemBase编号: 712012
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cnccc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccnc1)C(=O)O
• InChI: InChI=1S/C17H20N4O2/c1-2-8-21-15-6-5-13(9-14(15)16(20-21)17(22)23)19-11-12-4-3-7-18-10-12/h2-4,7,10,13,19H,1,5-6,8-9,11H2,(H,22,23)
• InChIKey: OFPHCUNTWXUKGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8175592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6366987
• LogD (pH = 7.4): -0.6373938
• Log P: -0.63463974
• 摩尔折射率: 99.0793 cm^3
• 极化性: 33.30348 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 0.92
• LOG S: -0.96
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6