N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 789538
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCC1CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22N6O/c1-12-2-3-16-15(6-12)17(23-22-16)18(25)20-7-13-4-5-24(9-13)10-14-8-19-11-21-14/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H,19,21)(H,20,25)(H,22,23)
• InChIKey: WFLVCYAWQWSYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-indazole-3-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.419515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.87352437
• LogD (pH = 7.4): 0.63937837
• Log P: 0.89322764
• 摩尔折射率: 97.3319 cm^3
• 极化性: 37.500305 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.16
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5