3-(3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 842231
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CC(C)C)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)c1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)10-16-13-26(24-21-16)12-15-6-5-9-25(11-15)20(27)19-17-7-3-4-8-18(17)22-23-19/h13-15H,3-12H2,1-2H3,(H,22,23)
• InChIKey: VZYOSOFMASGDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-(3-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-({3-[(4-isobutyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 11.33472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7440042
• LogD (pH = 7.4): 2.744061
• Log P: 2.7441115
• 摩尔折射率: 117.4217 cm^3
• 极化性: 39.608433 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 2.14
• LOG S: -3.73
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5