5-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 842536
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1c(n(nc1C)C)C)C(C)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H29N5O/c1-11(2)24(10-16-13(4)22-23(6)14(16)5)19(25)18-15-9-12(3)7-8-17(15)20-21-18/h11-12H,7-10H2,1-6H3,(H,20,21)
• InChIKey: GTTQTTXIKXXROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-isopropyl-5-methyl-N-[(trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-isopropyl-5-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.228306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3630886
• LogD (pH = 7.4): 2.36517
• Log P: 2.3652604
• 摩尔折射率: 112.5263 cm^3
• 极化性: 37.3537 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.88
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4