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

• ChemBase编号: 473566
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CCCC2)C)Cc1sccc1C
• InChI: InChI=1S/C16H21N3OS/c1-11-8-9-21-14(11)10-18(2)16(20)15-12-6-4-5-7-13(12)19(3)17-15/h8-9H,4-7,10H2,1-3H3
• InChIKey: NVHWZJPGPGKEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,1-dimethyl-N-[(3-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4520695
• LogD (pH = 7.4): 3.4520724
• Log P: 3.4520724
• 摩尔折射率: 97.5186 cm^3
• 极化性: 31.920174 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.93
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3