3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-5-methoxy-1H-indazole

• ChemBase编号: 652496
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-8-12(2)23(21-11)13-6-7-22(10-13)18(24)17-15-9-14(25-3)4-5-16(15)19-20-17/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,19,20)
• InChIKey: YGSKJBXHXGCMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-5-methoxy-1H-indazole
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-5-methoxy-1H-indazole
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-5-methoxy-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.400306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3284189
• LogD (pH = 7.4): 1.3307353
• Log P: 1.3311934
• 摩尔折射率: 106.3363 cm^3
• 极化性: 36.565533 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.29
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3