(3R,4S)-4-cyclopropyl-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 410536
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H20N4O/c1-9-2-5-14-11(6-9)15(19-18-14)16(21)20-7-12(10-3-4-10)13(17)8-20/h2,5-6,10,12-13H,3-4,7-8,17H2,1H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: UWQFNAKZGWQKTE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(5-methyl-1H-indazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(5-methyl-1H-indazol-3-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 10.430928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5868487
• LogD (pH = 7.4): -0.58172345
• Log P: 1.1493022
• 摩尔折射率: 81.8943 cm^3
• 极化性: 32.21056 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.6
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2