1-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 452072
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(COC1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(C)COC1)CC2)C)NCc1cccs1
• InChI: InChI=1S/C19H26N4O2S/c1-19(11-25-12-19)10-21-13-5-6-16-15(8-13)17(22-23(16)2)18(24)20-9-14-4-3-7-26-14/h3-4,7,13,21H,5-6,8-12H2,1-2H3,(H,20,24)
• InChIKey: IKGQOSNUMUXEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-{[(3-methyloxetan-3-yl)methyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-{[(3-methyl-3-oxetanyl)methyl]amino}-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.126096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3135686
• LogD (pH = 7.4): -0.3221156
• Log P: 1.8764203
• 摩尔折射率: 113.8639 cm^3
• 极化性: 39.033745 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -4.64
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6