2-{4-[(dimethylamino)methyl]phenyl}-N-(1-methyl-1H-indazol-6-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 487697
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCC1)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1C(=O)Nc1ccc2c(c1)n(C)nc2)C
• InChI: InChI=1S/C22H27N5O/c1-25(2)15-16-6-8-17(9-7-16)20-5-4-12-27(20)22(28)24-19-11-10-18-14-23-26(3)21(18)13-19/h6-11,13-14,20H,4-5,12,15H2,1-3H3,(H,24,28)
• InChIKey: GIDFEPHKAQMLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethylamino)methyl]phenyl}-N-(1-methyl-1H-indazol-6-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{4-[(dimethylamino)methyl]phenyl}-N-(1-methylindazol-6-yl)pyrrolidine-1-carboxamide
• 别名: 2-{4-[(dimethylamino)methyl]phenyl}-N-(1-methyl-1H-indazol-6-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.940312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25399244
• LogD (pH = 7.4): 1.3763051
• Log P: 2.902935
• 摩尔折射率: 124.9887 cm^3
• 极化性: 43.872334 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.99
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4