N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 405136
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1c(ccs1)C)C)CCCC2
• Canonical SMILES: O=C(N(Cc1sccc1C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H23N3OS/c1-12-9-10-22-16(12)11-20(2)17(21)8-7-15-13-5-3-4-6-14(13)18-19-15/h9-10H,3-8,11H2,1-2H3,(H,18,19)
• InChIKey: BOQPBCDOXFIDGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2410018
• LogD (pH = 7.4): 3.2411935
• Log P: 3.241196
• 摩尔折射率: 90.9032 cm^3
• 极化性: 34.038486 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.23
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5