N-(2H-1,3-benzodioxol-5-ylmethyl)-4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 468895
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)C2CCCC2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)N(C1CCCC1)Cc1ccc2c(c1)OCO2)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-21-10-14(19)17(20-21)18(23)22(13-4-2-3-5-13)9-12-6-7-15-16(8-12)25-11-24-15/h6-8,10,13H,2-5,9,11H2,1H3
• InChIKey: MLXOTSVOFSJDLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-chloro-N-cyclopentyl-1-methylpyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3914015
• LogD (pH = 7.4): 3.3914018
• Log P: 3.3914018
• 摩尔折射率: 105.0587 cm^3
• 极化性: 36.088383 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.2
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4