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

• ChemBase编号: 367255
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nocc1)C)Cc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(Cc1nocc1)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-22-21(27)20-18-12-17(25(2)14-16-10-11-28-24-16)8-9-19(18)26(23-20)13-15-6-4-3-5-7-15/h3-7,10-11,17H,8-9,12-14H2,1-2H3,(H,22,27)
• InChIKey: ZVGYWXLFZYYJSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48634532
• LogD (pH = 7.4): 2.0362074
• Log P: 2.294612
• 摩尔折射率: 119.6195 cm^3
• 极化性: 40.44645 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: 1.59
• LOG S: -3.98
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6