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

• ChemBase编号: 416434
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(n2nnc(c2)CN2CCCC2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C21H31N7O/c1-15-4-5-19-18(12-15)20(24-23-19)21(29)27-10-6-17(7-11-27)28-14-16(22-25-28)13-26-8-2-3-9-26/h14-15,17H,2-13H2,1H3,(H,23,24)
• InChIKey: OLHSMYRXMAGGPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.262759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37852865
• LogD (pH = 7.4): 1.1518774
• Log P: 1.3941455
• 摩尔折射率: 124.4446 cm^3
• 极化性: 42.32443 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.77
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4