1-methyl-5-[4-(morpholin-4-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 534123
• 分子式: C23H33N5O2S
• 平均质量: 443.60542
• 单一同位素质量: 443.23549632
• SMILES: c12c(nn(c1CCC(C2)N1CCC(N2CCOCC2)CC1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)N1CCOCC1)C)NCc1cccs1
• InChI: InChI=1S/C23H33N5O2S/c1-26-21-5-4-18(27-8-6-17(7-9-27)28-10-12-30-13-11-28)15-20(21)22(25-26)23(29)24-16-19-3-2-14-31-19/h2-3,14,17-18H,4-13,15-16H2,1H3,(H,24,29)
• InChIKey: VXAXHKPUYFDBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(morpholin-4-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-[4-(morpholin-4-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-[4-(4-morpholinyl)-1-piperidinyl]-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.125904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9093705
• LogD (pH = 7.4): 0.41673833
• Log P: 1.8453087
• 摩尔折射率: 135.5026 cm^3
• 极化性: 47.18675 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.21
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5