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

• ChemBase编号: 372860
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nocc1)C)C)C(=O)NCc1sccc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)Cc1ccon1
• InChI: InChI=1S/C19H23N5O2S/c1-23(12-13-7-8-26-22-13)14-5-6-17-16(10-14)18(21-24(17)2)19(25)20-11-15-4-3-9-27-15/h3-4,7-9,14H,5-6,10-12H2,1-2H3,(H,20,25)
• InChIKey: GOWYQVMKMBZOHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39355522
• LogD (pH = 7.4): 1.9464437
• Log P: 2.2074933
• 摩尔折射率: 116.5094 cm^3
• 极化性: 39.142376 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.53
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6