3-(3-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-indazole

• ChemBase编号: 576190
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(Cn2nnc(c2)CN2CCCC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCCC(C1)Cn1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C21H27N7O/c29-21(20-18-7-1-2-8-19(18)23-24-20)27-11-5-6-16(12-27)13-28-15-17(22-25-28)14-26-9-3-4-10-26/h1-2,7-8,15-16H,3-6,9-14H2,(H,23,24)
• InChIKey: KNKSMUQQKJQZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-indazole
• IUPAC传统名: 3-(3-{[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-indazole
• 别名: 3-[(3-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)carbonyl]-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.199127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11018615
• LogD (pH = 7.4): 1.4748406
• Log P: 1.7678407
• 摩尔折射率: 123.635 cm^3
• 极化性: 43.332184 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.48
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5