5-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 690990
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nc2c(cn1)CCC2)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ncc2c(n1)CCC2)C(=O)O
• InChI: InChI=1S/C19H25N5O2/c1-2-8-24-16-7-6-13(9-14(16)18(23-24)19(25)26)20-11-17-21-10-12-4-3-5-15(12)22-17/h10,13,20H,2-9,11H2,1H3,(H,25,26)
• InChIKey: GZBDILGHOUOLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.053193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.353484
• LogD (pH = 7.4): -0.53324234
• Log P: -0.3540668
• 摩尔折射率: 109.9785 cm^3
• 极化性: 37.236168 Å^3
• 极化表面积: 92.93 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: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.27
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6