1-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 615497
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H25N3O2S/c1-21-17-7-3-2-6-16(17)18(20-21)19(23)22(11-14-8-10-25-13-14)12-15-5-4-9-24-15/h8,10,13,15H,2-7,9,11-12H2,1H3
• InChIKey: NYYDKEAWVSQJGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2247977
• LogD (pH = 7.4): 3.2248006
• Log P: 3.2248006
• 摩尔折射率: 110.948 cm^3
• 极化性: 37.50242 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.0
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5